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

C16H14ClN3O2S — CID 82064986

IUPAC2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccccc1NC(=O)c1sc2nc(CCl)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14ClN3O2S/c1-8-5-3-4-6-10(8)18-15(22)13-9(2)12-14(21)19-11(7-17)20-16(12)23-13/h3-6H,7H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyFTSDXPBKZHXHAF-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.59
Rot. Bonds3

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

2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 82064986) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID82064986
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccccc1NC(=O)c1sc2nc(CCl)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14ClN3O2S/c1-8-5-3-4-6-10(8)18-15(22)13-9(2)12-14(21)19-11(7-17)20-16(12)23-13/h3-6H,7H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyFTSDXPBKZHXHAF-UHFFFAOYSA-N
XLogP3.59
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500120
N-(2,4-dimethylphenyl)-2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28890117
N-(2-methoxyphenyl)-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28867954
N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4801621
2-[(2,4-dichlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868638
ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
CID 4991098
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888388
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868202
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-benzyl-5-methyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865222
2-[(3,4-dimethoxyphenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889896

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 82064986) is 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccccc1NC(=O)c1sc2nc(CCl)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FTSDXPBKZHXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-8-5-3-4-6-10(8)18-15(22)13-9(2)12-14(21)19-11(7-17)20-16(12)23-13/h3-6H,7H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 347.83 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 82064986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).