2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H15N2O3S- — CID 8602204

IUPAC2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(C)c(/C=C/c2nc3sc(C(=O)[O-])c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H16N2O3S/c1-9-4-5-10(2)12(8-9)6-7-13-19-16(21)14-11(3)15(18(22)23)24-17(14)20-13/h4-8H,1-3H3,(H,22,23)(H,19,20,21)/p-1/b7-6+
InChIKeyCTJBNRKFQXAVST-VOTSOKGWSA-M
MW339.40 g/mol
LogP2.44
Rot. Bonds3

About 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8602204) has the molecular formula C18H15N2O3S- and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8602204
Molecular FormulaC18H15N2O3S-
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(C)c(/C=C/c2nc3sc(C(=O)[O-])c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H16N2O3S/c1-9-4-5-10(2)12(8-9)6-7-13-19-16(21)14-11(3)15(18(22)23)24-17(14)20-13/h4-8H,1-3H3,(H,22,23)(H,19,20,21)/p-1/b7-6+
InChIKeyCTJBNRKFQXAVST-VOTSOKGWSA-M
XLogP2.44
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602160
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602142
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602147
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602161
methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586649
ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7912614
5-methyl-4-oxo-2-[(E)-2-pyridin-2-ylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304771
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602148
2-[(Z)-2-(2,5-dimethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 136861073
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602178
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602139

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8602204) is 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1ccc(C)c(/C=C/c2nc3sc(C(=O)[O-])c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CTJBNRKFQXAVST-VOTSOKGWSA-M. The full InChI is InChI=1S/C18H16N2O3S/c1-9-4-5-10(2)12(8-9)6-7-13-19-16(21)14-11(3)15(18(22)23)24-17(14)20-13/h4-8H,1-3H3,(H,22,23)(H,19,20,21)/p-1/b7-6+.
What are the key properties of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8602204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).