5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide

C25H19ClFN3O2S — CID 55793901

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C25H19ClFN3O2S/c1-15-13-21(29-24(31)19-8-7-18(27)14-20(19)26)33-23(15)25(32)30-22(16-5-3-2-4-6-16)17-9-11-28-12-10-17/h2-14,22H,1H3,(H,29,31)(H,30,32)
InChIKeyZERQYDSPMDBMJU-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.02
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 55793901) has the molecular formula C25H19ClFN3O2S and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide
PubChem CID55793901
Molecular FormulaC25H19ClFN3O2S
Molecular Weight479.96 g/mol
Exact Mass479.09
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C25H19ClFN3O2S/c1-15-13-21(29-24(31)19-8-7-18(27)14-20(19)26)33-23(15)25(32)30-22(16-5-3-2-4-6-16)17-9-11-28-12-10-17/h2-14,22H,1H3,(H,29,31)(H,30,32)
InChIKeyZERQYDSPMDBMJU-UHFFFAOYSA-N
XLogP6.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide (CID 55793901) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NC(c1ccccc1)c1ccncc1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is ZERQYDSPMDBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O2S/c1-15-13-21(29-24(31)19-8-7-18(27)14-20(19)26)33-23(15)25(32)30-22(16-5-3-2-4-6-16)17-9-11-28-12-10-17/h2-14,22H,1H3,(H,29,31)(H,30,32).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[phenyl(pyridin-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55793901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).