5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C31H34ClN5O3S — CID 171424477

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424477) has the molecular formula C31H34ClN5O3S and a molecular weight of 592.17 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 171424477
• Molecular Formula: C31H34ClN5O3S
• Molecular Weight: 592.17 g/mol
• Exact Mass: 591.21
• IUPAC Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: COc1cnc2ccc(NC(=O)[C@H](CC3CCCC3)NC(=O)c3ccc([C@H](C)Nc4cc(Cl)cnc4C)s3)cc2c1
• InChI: InChI=1S/C31H34ClN5O3S/c1-18-26(15-22(32)16-33-18)35-19(2)28-10-11-29(41-28)31(39)37-27(12-20-6-4-5-7-20)30(38)36-23-8-9-25-21(13-23)14-24(40-3)17-34-25/h8-11,13-17,19-20,27,35H,4-7,12H2,1-3H3,(H,36,38)(H,37,39)/t19-,27-/m0/s1
• InChIKey: YBQMTWOOFQHIAZ-PPHZAIPVSA-N
• XLogP: 7.15
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.17
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424477) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1cnc2ccc(NC(=O)[C@H](CC3CCCC3)NC(=O)c3ccc([C@H](C)Nc4cc(Cl)cnc4C)s3)cc2c1.

What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is YBQMTWOOFQHIAZ-PPHZAIPVSA-N. The full InChI is InChI=1S/C31H34ClN5O3S/c1-18-26(15-22(32)16-33-18)35-19(2)28-10-11-29(41-28)31(39)37-27(12-20-6-4-5-7-20)30(38)36-23-8-9-25-21(13-23)14-24(40-3)17-34-25/h8-11,13-17,19-20,27,35H,4-7,12H2,1-3H3,(H,36,38)(H,37,39)/t19-,27-/m0/s1.

What are the key properties of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 592.17 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(3-methoxyquinolin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).