4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide

C30H31F2N3O4S2 — CID 170731957

About 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide

4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide (PubChem CID 170731957) has the molecular formula C30H31F2N3O4S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
• PubChem CID: 170731957
• Molecular Formula: C30H31F2N3O4S2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.17
• IUPAC Name: 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
• SMILES: C#Cc1nc(C(=O)N2C(CCCC)Cc3cc(OC)ccc3C2c2ccc(S(=O)(=O)NC3CC(F)(F)C3)cc2)cs1
• InChI: InChI=1S/C30H31F2N3O4S2/c1-4-6-7-22-14-20-15-23(39-3)10-13-25(20)28(35(22)29(36)26-18-40-27(5-2)33-26)19-8-11-24(12-9-19)41(37,38)34-21-16-30(31,32)17-21/h2,8-13,15,18,21-22,28,34H,4,6-7,14,16-17H2,1,3H3
• InChIKey: KTTZRKQUNYHZEO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?

The IUPAC name of 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide (CID 170731957) is 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide.

What is the SMILES notation for 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?

The canonical SMILES for 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide is C#Cc1nc(C(=O)N2C(CCCC)Cc3cc(OC)ccc3C2c2ccc(S(=O)(=O)NC3CC(F)(F)C3)cc2)cs1.

What is the InChIKey of 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?

The InChIKey is KTTZRKQUNYHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O4S2/c1-4-6-7-22-14-20-15-23(39-3)10-13-25(20)28(35(22)29(36)26-18-40-27(5-2)33-26)19-8-11-24(12-9-19)41(37,38)34-21-16-30(31,32)17-21/h2,8-13,15,18,21-22,28,34H,4,6-7,14,16-17H2,1,3H3.

What are the key properties of 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?

4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide has a molecular weight of 599.73 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide is sourced from PubChem (CID 170731957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).