N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

C31H33N3O3S — CID 1142358

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 1142358) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 1142358
• Molecular Formula: C31H33N3O3S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1
• InChI: InChI=1S/C31H33N3O3S/c1-37-25-16-14-22(15-17-25)21-34(31(36)27-19-18-26(33-27)23-9-4-2-5-10-23)29(28-13-8-20-38-28)30(35)32-24-11-6-3-7-12-24/h2,4-5,8-10,13-20,24,29,33H,3,6-7,11-12,21H2,1H3,(H,32,35)/t29-/m1/s1
• InChIKey: LBHGYSNUEJBJJR-GDLZYMKVSA-N
• XLogP: 6.58
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 1142358) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is LBHGYSNUEJBJJR-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-37-25-16-14-22(15-17-25)21-34(31(36)27-19-18-26(33-27)23-9-4-2-5-10-23)29(28-13-8-20-38-28)30(35)32-24-11-6-3-7-12-24/h2,4-5,8-10,13-20,24,29,33H,3,6-7,11-12,21H2,1H3,(H,32,35)/t29-/m1/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 1142358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).