benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H16N2O3S — CID 28868209

IUPACbenzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C21H16N2O3S/c1-13-16-19(24)22-18(15-10-6-3-7-11-15)23-20(16)27-17(13)21(25)26-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyXUVDRQCHDMIKOY-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.32
Rot. Bonds4

About benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate

benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28868209) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28868209
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namebenzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C21H16N2O3S/c1-13-16-19(24)22-18(15-10-6-3-7-11-15)23-20(16)27-17(13)21(25)26-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyXUVDRQCHDMIKOY-UHFFFAOYSA-N
XLogP4.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889110
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888275
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
(2-methoxyphenyl)methyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625370
2-methoxyethyl 5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888962
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868202
cyclohexyl 5-methyl-4-oxo-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889106
ethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4236439

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28868209) is benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XUVDRQCHDMIKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-13-16-19(24)22-18(15-10-6-3-7-11-15)23-20(16)27-17(13)21(25)26-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,22,23,24).
What are the key properties of benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28868209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).