3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid

C23H26ClNO7S — CID 68839669

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)OC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCCCC1
InChIInChI=1S/C23H26ClNO7S/c1-13(2)32-23(30)25(15-8-4-3-5-9-15)16-10-6-7-14(11-16)20-18(24)19(31-12-17(26)27)21(33-20)22(28)29/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyJLYJZHHGTDZVDI-UHFFFAOYSA-N
MW495.98 g/mol
LogP5.91
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68839669) has the molecular formula C23H26ClNO7S and a molecular weight of 495.98 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68839669
Molecular FormulaC23H26ClNO7S
Molecular Weight495.98 g/mol
Exact Mass495.11
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCC(C)OC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCCCC1
InChIInChI=1S/C23H26ClNO7S/c1-13(2)32-23(30)25(15-8-4-3-5-9-15)16-10-6-7-14(11-16)20-18(24)19(31-12-17(26)27)21(33-20)22(28)29/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyJLYJZHHGTDZVDI-UHFFFAOYSA-N
XLogP5.91
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68839669) is 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid is CC(C)OC(=O)N(c1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1)C1CCCCC1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is JLYJZHHGTDZVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO7S/c1-13(2)32-23(30)25(15-8-4-3-5-9-15)16-10-6-7-14(11-16)20-18(24)19(31-12-17(26)27)21(33-20)22(28)29/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 495.98 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).