2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide

C25H22Cl2N2O3S — CID 91030723

About 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide

2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide (PubChem CID 91030723) has the molecular formula C25H22Cl2N2O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
• PubChem CID: 91030723
• Molecular Formula: C25H22Cl2N2O3S
• Molecular Weight: 501.44 g/mol
• Exact Mass: 500.07
• IUPAC Name: 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
• SMILES: COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3cc(Cl)sc3Cl)cc1)=NC(C)(C)C2
• InChI: InChI=1S/C25H22Cl2N2O3S/c1-25(2)13-15-6-9-17(32-3)10-18(15)20(29-25)12-21(30)14-4-7-16(8-5-14)28-24(31)19-11-22(26)33-23(19)27/h4-11H,12-13H2,1-3H3,(H,28,31)
• InChIKey: GCXIVYXDZRVCNB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide (CID 91030723) is 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3cc(Cl)sc3Cl)cc1)=NC(C)(C)C2.

What is the InChIKey of 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide?

The InChIKey is GCXIVYXDZRVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S/c1-25(2)13-15-6-9-17(32-3)10-18(15)20(29-25)12-21(30)14-4-7-16(8-5-14)28-24(31)19-11-22(26)33-23(19)27/h4-11H,12-13H2,1-3H3,(H,28,31).

What are the key properties of 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide?

2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide has a molecular weight of 501.44 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 91030723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).