2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide

C29H24ClN3O4S2 — CID 23815524

About 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide

2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide (PubChem CID 23815524) has the molecular formula C29H24ClN3O4S2 and a molecular weight of 578.12 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide
• PubChem CID: 23815524
• Molecular Formula: C29H24ClN3O4S2
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.09
• IUPAC Name: 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide
• SMILES: COc1cc2c(cc1O)C(C(=O)Nc1c(C)noc1C)=CN(Cc1sc3ccccc3c1Cl)C2c1cccs1
• InChI: InChI=1S/C29H24ClN3O4S2/c1-15-27(16(2)37-32-15)31-29(35)20-13-33(14-25-26(30)17-7-4-5-8-23(17)39-25)28(24-9-6-10-38-24)19-12-22(36-3)21(34)11-18(19)20/h4-13,28,34H,14H2,1-3H3,(H,31,35)
• InChIKey: QNSNJVADYKOFBM-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide?

The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide (CID 23815524) is 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide.

What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide?

The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide is COc1cc2c(cc1O)C(C(=O)Nc1c(C)noc1C)=CN(Cc1sc3ccccc3c1Cl)C2c1cccs1.

What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide?

The InChIKey is QNSNJVADYKOFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4S2/c1-15-27(16(2)37-32-15)31-29(35)20-13-33(14-25-26(30)17-7-4-5-8-23(17)39-25)28(24-9-6-10-38-24)19-12-22(36-3)21(34)11-18(19)20/h4-13,28,34H,14H2,1-3H3,(H,31,35).

What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide?

2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide has a molecular weight of 578.12 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-7-methoxy-1-thiophen-2-yl-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 23815524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).