1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C27H20F2N2O3S — CID 136638162

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 136638162) has the molecular formula C27H20F2N2O3S and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 136638162
• Molecular Formula: C27H20F2N2O3S
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.12
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(S)ccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12
• InChI: InChI=1S/C27H20F2N2O3S/c1-15-12-18(35)7-8-19(15)24-20-5-3-2-4-16(20)13-23(30-24)31-25(32)26(10-11-26)17-6-9-21-22(14-17)34-27(28,29)33-21/h2-9,12-14,35H,10-11H2,1H3,(H,30,31,32)
• InChIKey: QYWHHVDMONPOOB-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 60.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 136638162) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1cc(S)ccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is QYWHHVDMONPOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O3S/c1-15-12-18(35)7-8-19(15)24-20-5-3-2-4-16(20)13-23(30-24)31-25(32)26(10-11-26)17-6-9-21-22(14-17)34-27(28,29)33-21/h2-9,12-14,35H,10-11H2,1H3,(H,30,31,32).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-4-sulfanylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 136638162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).