2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide

C32H28ClN3O3S — CID 69213226

About 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide

2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide (PubChem CID 69213226) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 69213226
• Molecular Formula: C32H28ClN3O3S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.15
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3cccnc3Sc3ccc(Cl)cc3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C32H28ClN3O3S/c1-32(2)19-21-8-13-24(39-3)17-27(21)28(36-32)18-29(37)20-6-11-23(12-7-20)35-30(38)26-5-4-16-34-31(26)40-25-14-9-22(33)10-15-25/h4-18,36H,19H2,1-3H3,(H,35,38)/b28-18-
• InChIKey: PTZBZJSGVGWCIE-VEILYXNESA-N
• XLogP: 7.30
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide (CID 69213226) is 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3cccnc3Sc3ccc(Cl)cc3)cc1)NC(C)(C)C2.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide?

The InChIKey is PTZBZJSGVGWCIE-VEILYXNESA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c1-32(2)19-21-8-13-24(39-3)17-27(21)28(36-32)18-29(37)20-6-11-23(12-7-20)35-30(38)26-5-4-16-34-31(26)40-25-14-9-22(33)10-15-25/h4-18,36H,19H2,1-3H3,(H,35,38)/b28-18-.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide?

2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide has a molecular weight of 570.11 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 69213226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).