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

C30H24FN5O5S2 — CID 71509685

IUPAC2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4cc5cncnc5s4)c3)cc12
InChIInChI=1S/C30H24FN5O5S2/c1-32-28(37)26-21-11-20(17-9-22(29(40-3)34-14-17)25-10-18-13-33-15-35-30(18)42-25)23(36(2)43(4,38)39)12-24(21)41-27(26)16-5-7-19(31)8-6-16/h5-15H,1-4H3,(H,32,37)
InChIKeyCYFTZAULAIRROU-UHFFFAOYSA-N
MW617.68 g/mol
LogP5.74
Rot. Bonds7

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

2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509685) has the molecular formula C30H24FN5O5S2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509685
Molecular FormulaC30H24FN5O5S2
Molecular Weight617.68 g/mol
Exact Mass617.12
IUPAC Name2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4cc5cncnc5s4)c3)cc12
InChIInChI=1S/C30H24FN5O5S2/c1-32-28(37)26-21-11-20(17-9-22(29(40-3)34-14-17)25-10-18-13-33-15-35-30(18)42-25)23(36(2)43(4,38)39)12-24(21)41-27(26)16-5-7-19(31)8-6-16/h5-15H,1-4H3,(H,32,37)
InChIKeyCYFTZAULAIRROU-UHFFFAOYSA-N
XLogP5.74
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509685) is 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-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(-c3cnc(OC)c(-c4cc5cncnc5s4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is CYFTZAULAIRROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O5S2/c1-32-28(37)26-21-11-20(17-9-22(29(40-3)34-14-17)25-10-18-13-33-15-35-30(18)42-25)23(36(2)43(4,38)39)12-24(21)41-27(26)16-5-7-19(31)8-6-16/h5-15H,1-4H3,(H,32,37).
What are the key properties of 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(6-methoxy-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).