2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C21H16ClN3O2S — CID 28888388

IUPAC2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc2nc(Cc3cccc(Cl)c3)[nH]c(=O)c12
InChIInChI=1S/C21H16ClN3O2S/c1-12-17-19(26)24-16(11-13-6-5-7-14(22)10-13)25-21(17)28-18(12)20(27)23-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyGUVFQCDMAISADG-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.79
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 28888388) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID28888388
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc2nc(Cc3cccc(Cl)c3)[nH]c(=O)c12
InChIInChI=1S/C21H16ClN3O2S/c1-12-17-19(26)24-16(11-13-6-5-7-14(22)10-13)25-21(17)28-18(12)20(27)23-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyGUVFQCDMAISADG-UHFFFAOYSA-N
XLogP4.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
2-benzyl-N-[(3-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24545211
N-(3-chlorophenyl)-5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 162537947
2-benzyl-5-methyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865222
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
2-[(3-chlorophenyl)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888382
2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-[(2,4-dichlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868638
5-methyl-4-oxo-N-phenyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889045
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24552792
N-(4-chlorophenyl)-5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 162537946

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 28888388) is 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc2nc(Cc3cccc(Cl)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GUVFQCDMAISADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-12-17-19(26)24-16(11-13-6-5-7-14(22)10-13)25-21(17)28-18(12)20(27)23-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 28888388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).