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

IUPAC5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc(F)c(-c4cc5ccccc5s4)n3)cc12
InChIInChI=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)
InChIKeyFRISRPAIIHBUOM-UHFFFAOYSA-N
MW604.66 g/mol
LogP6.47
Rot. Bonds6

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 Name5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71510652
Molecular FormulaC30H22F2N4O4S2
Molecular Weight604.66 g/mol
Exact Mass604.11
IUPAC Name5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc(F)c(-c4cc5ccccc5s4)n3)cc12
InChIInChI=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)
InChIKeyFRISRPAIIHBUOM-UHFFFAOYSA-N
XLogP6.47
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).