IOV

(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

Created: 2023-05-05
Last modified:  2023-06-14

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count2
Bond Count49
Aromatic Bond Count5
2D diagram of IOV
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Chemical Component Summary

Name(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S})-2-[(5-aminocarbonyl-3-ethoxycarbonyl-4-methyl-thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
FormulaC17 H22 N2 O6 S
Molecular Weight382.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1sc(c(C)c1C(=O)OCC)C(N)=O)C1CCCCC1C(=O)O
SMILESCACTVS3.385CCOC(=O)c1c(C)c(sc1NC(=O)[CH]2CCCC[CH]2C(O)=O)C(N)=O
SMILESOpenEye OEToolkits2.0.7CCOC(=O)c1c(c(sc1NC(=O)C2CCCCC2C(=O)O)C(=O)N)C
Canonical SMILESCACTVS3.385 CCOC(=O)c1c(C)c(sc1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCOC(=O)c1c(c(sc1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C(=O)N)C
InChIInChI1.06 InChI=1S/C17H22N2O6S/c1-3-25-17(24)11-8(2)12(13(18)20)26-15(11)19-14(21)9-6-4-5-7-10(9)16(22)23/h9-10H,3-7H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyInChI1.06 AGKODQIAZDTMGB-VHSXEESVSA-N

Related Resource References

Resource NameReference
PubChem 1752219