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

C25H25ClN2O6S2 — CID 68835385

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

3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835385) has the molecular formula C25H25ClN2O6S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68835385
• Molecular Formula: C25H25ClN2O6S2
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.08
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)c1Cl
• InChI: InChI=1S/C25H25ClN2O6S2/c26-20-21(34-13-19(29)30)23(24(31)32)36-22(20)16-7-4-8-18(11-16)28(12-15-5-2-1-3-6-15)25(33)27-17-9-10-35-14-17/h4,7-11,14-15H,1-3,5-6,12-13H2,(H,27,33)(H,29,30)(H,31,32)
• InChIKey: RSWKLDLWTVCDCG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68835385) is 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)c1Cl.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is RSWKLDLWTVCDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S2/c26-20-21(34-13-19(29)30)23(24(31)32)36-22(20)16-7-4-8-18(11-16)28(12-15-5-2-1-3-6-15)25(33)27-17-9-10-35-14-17/h4,7-11,14-15H,1-3,5-6,12-13H2,(H,27,33)(H,29,30)(H,31,32).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 549.07 g/mol, XLogP of 6.91, 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-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).