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

C31H25FN4O4S2 — CID 126486373

IUPAC5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc(F)c(-c4cc5ccccc5s4)n3)cc12
InChIInChI=1S/C31H25FN4O4S2/c1-17-9-11-18(12-10-17)29-27(31(37)33-2)21-14-20(23(15-24(21)40-29)36(3)42(4,38)39)30-34-16-22(32)28(35-30)26-13-19-7-5-6-8-25(19)41-26/h5-16H,1-4H3,(H,33,37)
InChIKeyTUVDNGGXCSNKHE-UHFFFAOYSA-N
MW600.70 g/mol
LogP6.64
Rot. Bonds6

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

5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486373) has the molecular formula C31H25FN4O4S2 and a molecular weight of 600.70 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID126486373
Molecular FormulaC31H25FN4O4S2
Molecular Weight600.70 g/mol
Exact Mass600.13
IUPAC Name5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc(F)c(-c4cc5ccccc5s4)n3)cc12
InChIInChI=1S/C31H25FN4O4S2/c1-17-9-11-18(12-10-17)29-27(31(37)33-2)21-14-20(23(15-24(21)40-29)36(3)42(4,38)39)30-34-16-22(32)28(35-30)26-13-19-7-5-6-8-25(19)41-26/h5-16H,1-4H3,(H,33,37)
InChIKeyTUVDNGGXCSNKHE-UHFFFAOYSA-N
XLogP6.64
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 56.64
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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486373) is 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is TUVDNGGXCSNKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O4S2/c1-17-9-11-18(12-10-17)29-27(31(37)33-2)21-14-20(23(15-24(21)40-29)36(3)42(4,38)39)30-34-16-22(32)28(35-30)26-13-19-7-5-6-8-25(19)41-26/h5-16H,1-4H3,(H,33,37).
What are the key properties of 5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
5-[4-(1-benzothiophen-2-yl)-5-fluoropyrimidin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 600.70 g/mol, XLogP of 6.64, 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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).