3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid

C28H26ClN3O6S — CID 68837388

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccccc1NC(=O)N(CC1CCCCC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C28H26ClN3O6S/c29-23-24(38-16-22(33)34)26(27(35)36)39-25(23)18-10-6-11-20(13-18)32(15-17-7-2-1-3-8-17)28(37)31-21-12-5-4-9-19(21)14-30/h4-6,9-13,17H,1-3,7-8,15-16H2,(H,31,37)(H,33,34)(H,35,36)
InChIKeyQYSPTSYYOCTEKA-UHFFFAOYSA-N
MW568.05 g/mol
LogP6.72
Rot. Bonds9

About 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68837388) has the molecular formula C28H26ClN3O6S and a molecular weight of 568.05 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68837388
Molecular FormulaC28H26ClN3O6S
Molecular Weight568.05 g/mol
Exact Mass567.12
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESN#Cc1ccccc1NC(=O)N(CC1CCCCC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C28H26ClN3O6S/c29-23-24(38-16-22(33)34)26(27(35)36)39-25(23)18-10-6-11-20(13-18)32(15-17-7-2-1-3-8-17)28(37)31-21-12-5-4-9-19(21)14-30/h4-6,9-13,17H,1-3,7-8,15-16H2,(H,31,37)(H,33,34)(H,35,36)
InChIKeyQYSPTSYYOCTEKA-UHFFFAOYSA-N
XLogP6.72
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68836409
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835385
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835661
3-(carboxymethoxy)-5-[3-[(4-carboxyphenyl)carbamoyl-cyclohexylamino]phenyl]-4-chlorothiophene-2-carboxylic acid
CID 68834911
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833834
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833698
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68836357
2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
CID 68834113
4-bromo-3-(carboxymethoxy)-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]thiophene-2-carboxylic acid
CID 68839168
5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91273212
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833996

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68837388) is 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid is N#Cc1ccccc1NC(=O)N(CC1CCCCC1)c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is QYSPTSYYOCTEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6S/c29-23-24(38-16-22(33)34)26(27(35)36)39-25(23)18-10-6-11-20(13-18)32(15-17-7-2-1-3-8-17)28(37)31-21-12-5-4-9-19(21)14-30/h4-6,9-13,17H,1-3,7-8,15-16H2,(H,31,37)(H,33,34)(H,35,36).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68837388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).