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

C30H22F2N4O4S2 — CID 71510652

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

5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71510652) has the molecular formula C30H22F2N4O4S2 and a molecular weight of 604.66 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 71510652
• Molecular Formula: C30H22F2N4O4S2
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.11
• IUPAC Name: 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-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(-c3ncc(F)c(-c4cc5ccccc5s4)n3)cc12
• InChI: InChI=1S/C30H22F2N4O4S2/c1-33-30(37)26-20-13-19(29-34-15-21(32)27(35-29)25-12-17-6-4-5-7-24(17)41-25)22(36(2)42(3,38)39)14-23(20)40-28(26)16-8-10-18(31)11-9-16/h4-15H,1-3H3,(H,33,37)
• InChIKey: FRISRPAIIHBUOM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71510652) is 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-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(-c3ncc(F)c(-c4cc5ccccc5s4)n3)cc12.

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

The InChIKey is FRISRPAIIHBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O4S2/c1-33-30(37)26-20-13-19(29-34-15-21(32)27(35-29)25-12-17-6-4-5-7-24(17)41-25)22(36(2)42(3,38)39)14-23(20)40-28(26)16-8-10-18(31)11-9-16/h4-15H,1-3H3,(H,33,37).

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

5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).