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

C16H10ClN2O3S- — CID 8602142

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2nc(/C=C/c3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H11ClN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)7-4-9-2-5-10(17)6-3-9/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b7-4+
InChIKeyFTOGIAAKMUIAHM-QPJJXVBHSA-M
MW345.79 g/mol
LogP2.48
Rot. Bonds3

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

2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8602142) has the molecular formula C16H10ClN2O3S- and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8602142
Molecular FormulaC16H10ClN2O3S-
Molecular Weight345.79 g/mol
Exact Mass345.01
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2nc(/C=C/c3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H11ClN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)7-4-9-2-5-10(17)6-3-9/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b7-4+
InChIKeyFTOGIAAKMUIAHM-QPJJXVBHSA-M
XLogP2.48
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602147
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602204
methyl 5-methyl-4-oxo-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586661
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602139
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602160
ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3953444
5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 13492244
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602148
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-pyridin-2-ylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304771
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602178

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8602142) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)[O-])sc2nc(/C=C/c3ccc(Cl)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FTOGIAAKMUIAHM-QPJJXVBHSA-M. The full InChI is InChI=1S/C16H11ClN2O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)7-4-9-2-5-10(17)6-3-9/h2-7H,1H3,(H,21,22)(H,18,19,20)/p-1/b7-4+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8602142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).