6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide

C34H29FN4O3S3 — CID 144548295

About 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide

6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide (PubChem CID 144548295) has the molecular formula C34H29FN4O3S3 and a molecular weight of 656.83 g/mol. Its IUPAC name is 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide
• PubChem CID: 144548295
• Molecular Formula: C34H29FN4O3S3
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.14
• IUPAC Name: 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=C3CC3)c(-c3cnc(SC)c(-c4cc5ncccc5s4)c3)cc12
• InChI: InChI=1S/C34H29FN4O3S3/c1-36-33(40)31-24-15-23(20-14-25(34(43-3)38-18-20)30-16-26-29(44-30)6-5-13-37-26)27(39(2)45(4,41)22-11-12-22)17-28(24)42-32(31)19-7-9-21(35)10-8-19/h5-10,13-18H,11-12H2,1-4H3,(H,36,40)
• InChIKey: SWORYFWMPWJXOZ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide (CID 144548295) is 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=C3CC3)c(-c3cnc(SC)c(-c4cc5ncccc5s4)c3)cc12.

What is the InChIKey of 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

The InChIKey is SWORYFWMPWJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O3S3/c1-36-33(40)31-24-15-23(20-14-25(34(43-3)38-18-20)30-16-26-29(44-30)6-5-13-37-26)27(39(2)45(4,41)22-11-12-22)17-28(24)42-32(31)19-7-9-21(35)10-8-19/h5-10,13-18H,11-12H2,1-4H3,(H,36,40).

What are the key properties of 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide?

6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide has a molecular weight of 656.83 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-methylamino]-2-(4-fluorophenyl)-N-methyl-5-(6-methylsulfanyl-5-thieno[3,2-b]pyridin-2-yl-3-pyridinyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).