2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C31H33FN4O3S2 — CID 123891068

About 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123891068) has the molecular formula C31H33FN4O3S2 and a molecular weight of 592.76 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123891068
• Molecular Formula: C31H33FN4O3S2
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(C3CCCN(C(=O)c4cc5c(n4C)CCS5)C3)cc12
• InChI: InChI=1S/C31H33FN4O3S2/c1-33-30(37)28-22-14-21(24(35(3)40-4)15-26(22)39-29(28)18-7-9-20(32)10-8-18)19-6-5-12-36(17-19)31(38)25-16-27-23(34(25)2)11-13-41-27/h7-10,14-16,19H,5-6,11-13,17H2,1-4H3,(H,33,37)
• InChIKey: FQFLDAJLYOTAFK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 123891068) is 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(C3CCCN(C(=O)c4cc5c(n4C)CCS5)C3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is FQFLDAJLYOTAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3S2/c1-33-30(37)28-22-14-21(24(35(3)40-4)15-26(22)39-29(28)18-7-9-20(32)10-8-18)19-6-5-12-36(17-19)31(38)25-16-27-23(34(25)2)11-13-41-27/h7-10,14-16,19H,5-6,11-13,17H2,1-4H3,(H,33,37).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 592.76 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123891068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).