N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C31H20F2N4O4S — CID 56661502

IUPACN-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2csc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1
InChIInChI=1S/C31H20F2N4O4S/c1-40-22-11-4-18(5-12-22)24-16-42-30-27(24)29(34-17-35-30)41-26-13-8-20(15-25(26)33)36-28(38)23-3-2-14-37(31(23)39)21-9-6-19(32)7-10-21/h2-17H,1H3,(H,36,38)
InChIKeyIWBCSBLGBURCQH-UHFFFAOYSA-N
MW582.59 g/mol
LogP6.84
Rot. Bonds7

About N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 56661502) has the molecular formula C31H20F2N4O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID56661502
Molecular FormulaC31H20F2N4O4S
Molecular Weight582.59 g/mol
Exact Mass582.12
IUPAC NameN-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2csc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1
InChIInChI=1S/C31H20F2N4O4S/c1-40-22-11-4-18(5-12-22)24-16-42-30-27(24)29(34-17-35-30)41-26-13-8-20(15-25(26)33)36-28(38)23-3-2-14-37(31(23)39)21-9-6-19(32)7-10-21/h2-17H,1H3,(H,36,38)
InChIKeyIWBCSBLGBURCQH-UHFFFAOYSA-N
XLogP6.84
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 56661502) is N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is COc1ccc(-c2csc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)c23)cc1.
What is the InChIKey of N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is IWBCSBLGBURCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F2N4O4S/c1-40-22-11-4-18(5-12-22)24-16-42-30-27(24)29(34-17-35-30)41-26-13-8-20(15-25(26)33)36-28(38)23-3-2-14-37(31(23)39)21-9-6-19(32)7-10-21/h2-17H,1H3,(H,36,38).
What are the key properties of N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 56661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).