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

C28H33ClN4O4S2 — CID 171424660

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

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(3-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424660) has the molecular formula C28H33ClN4O4S2 and a molecular weight of 589.18 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(3-methylsulfonylanilino)-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-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 171424660
• Molecular Formula: C28H33ClN4O4S2
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.16
• IUPAC Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(3-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)Nc2cccc(S(C)(=O)=O)c2)s1
• InChI: InChI=1S/C28H33ClN4O4S2/c1-17-23(14-20(29)16-30-17)31-18(2)25-11-12-26(38-25)28(35)33-24(13-19-7-4-5-8-19)27(34)32-21-9-6-10-22(15-21)39(3,36)37/h6,9-12,14-16,18-19,24,31H,4-5,7-8,13H2,1-3H3,(H,32,34)(H,33,35)/t18-,24-/m0/s1
• InChIKey: OEDRVJCSYWVVNP-UUOWRZLLSA-N
• XLogP: 6.00
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	6.00
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-methylsulfonylanilino)-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-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424660) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(3-methylsulfonylanilino)-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-methylsulfonylanilino)-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-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)Nc2cccc(S(C)(=O)=O)c2)s1.

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

The InChIKey is OEDRVJCSYWVVNP-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H33ClN4O4S2/c1-17-23(14-20(29)16-30-17)31-18(2)25-11-12-26(38-25)28(35)33-24(13-19-7-4-5-8-19)27(34)32-21-9-6-10-22(15-21)39(3,36)37/h6,9-12,14-16,18-19,24,31H,4-5,7-8,13H2,1-3H3,(H,32,34)(H,33,35)/t18-,24-/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-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(3-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 589.18 g/mol, XLogP of 6.00, 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-methylsulfonylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).