5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H27FN4O5S2 — CID 89436552

About 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89436552) has the molecular formula C32H27FN4O5S2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 89436552
• Molecular Formula: C32H27FN4O5S2
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.14
• IUPAC Name: 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4sc5ccccc5c4N)n3)cc12
• InChI: InChI=1S/C32H27FN4O5S2/c1-35-32(38)27-21-15-20(22-13-14-24(41-3)29(36-22)31-28(34)19-7-5-6-8-26(19)43-31)23(37(2)44(4,39)40)16-25(21)42-30(27)17-9-11-18(33)12-10-17/h5-16H,34H2,1-4H3,(H,35,38)
• InChIKey: LJJAYLLYMVROAL-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 127.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89436552) is 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4sc5ccccc5c4N)n3)cc12.

What is the InChIKey of 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is LJJAYLLYMVROAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O5S2/c1-35-32(38)27-21-15-20(22-13-14-24(41-3)29(36-22)31-28(34)19-7-5-6-8-26(19)43-31)23(37(2)44(4,39)40)16-25(21)42-30(27)17-9-11-18(33)12-10-17/h5-16H,34H2,1-4H3,(H,35,38).

What are the key properties of 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).