2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide

C29H29ClN4O6S2 — CID 159078403

About 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 159078403) has the molecular formula C29H29ClN4O6S2 and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 159078403
• Molecular Formula: C29H29ClN4O6S2
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.12
• IUPAC Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
• SMILES: Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1
• InChI: InChI=1S/C29H29ClN4O6S2/c1-19-2-4-22-23(14-19)24(28(36)31-8-9-33-10-12-40-13-11-33)17-34(29(22)37)26-6-3-20(16-32-26)15-21(35)18-42(38,39)27-7-5-25(30)41-27/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36)
• InChIKey: RKHNOBNBANZGTP-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (CID 159078403) is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.

What is the InChIKey of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The InChIKey is RKHNOBNBANZGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O6S2/c1-19-2-4-22-23(14-19)24(28(36)31-8-9-33-10-12-40-13-11-33)17-34(29(22)37)26-6-3-20(16-32-26)15-21(35)18-42(38,39)27-7-5-25(30)41-27/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36).

What are the key properties of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 629.16 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 159078403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).