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

C31H25FN4O5S2 — CID 71510788

IUPAC5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-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(OC)c(-c4cc5ccccc5s4)n3)cc12
InChIInChI=1S/C31H25FN4O5S2/c1-33-31(37)27-21-14-20(30-34-16-24(40-3)28(35-30)26-13-18-7-5-6-8-25(18)42-26)22(36(2)43(4,38)39)15-23(21)41-29(27)17-9-11-19(32)12-10-17/h5-16H,1-4H3,(H,33,37)
InChIKeyGGBDUSHWWLIMFP-UHFFFAOYSA-N
MW616.70 g/mol
LogP6.34
Rot. Bonds7

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

5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71510788) has the molecular formula C31H25FN4O5S2 and a molecular weight of 616.70 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-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-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71510788
Molecular FormulaC31H25FN4O5S2
Molecular Weight616.70 g/mol
Exact Mass616.13
IUPAC Name5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-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(OC)c(-c4cc5ccccc5s4)n3)cc12
InChIInChI=1S/C31H25FN4O5S2/c1-33-31(37)27-21-14-20(30-34-16-24(40-3)28(35-30)26-13-18-7-5-6-8-25(18)42-26)22(36(2)43(4,38)39)15-23(21)41-29(27)17-9-11-19(32)12-10-17/h5-16H,1-4H3,(H,33,37)
InChIKeyGGBDUSHWWLIMFP-UHFFFAOYSA-N
XLogP6.34
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-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-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71510788) is 5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-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(OC)c(-c4cc5ccccc5s4)n3)cc12.
What is the InChIKey of 5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is GGBDUSHWWLIMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O5S2/c1-33-31(37)27-21-14-20(30-34-16-24(40-3)28(35-30)26-13-18-7-5-6-8-25(18)42-26)22(36(2)43(4,38)39)15-23(21)41-29(27)17-9-11-19(32)12-10-17/h5-16H,1-4H3,(H,33,37).
What are the key properties of 5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 616.70 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzothiophen-2-yl)-5-methoxypyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).