2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C17H12F2N2O4S — CID 6217239

IUPAC2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3ccccc3OC(F)F)[nH]c(=O)c12
InChIInChI=1S/C17H12F2N2O4S/c1-8-12-14(22)20-11(21-15(12)26-13(8)16(23)24)7-6-9-4-2-3-5-10(9)25-17(18)19/h2-7,17H,1H3,(H,23,24)(H,20,21,22)/b7-6+
InChIKeyCHZJMGVWADKGMI-VOTSOKGWSA-N
MW378.36 g/mol
LogP3.76
Rot. Bonds5

About 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 6217239) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID6217239
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3ccccc3OC(F)F)[nH]c(=O)c12
InChIInChI=1S/C17H12F2N2O4S/c1-8-12-14(22)20-11(21-15(12)26-13(8)16(23)24)7-6-9-4-2-3-5-10(9)25-17(18)19/h2-7,17H,1H3,(H,23,24)(H,20,21,22)/b7-6+
InChIKeyCHZJMGVWADKGMI-VOTSOKGWSA-N
XLogP3.76
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6236106
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
CID 2394800
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2106368
2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
5-(4-Methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
CID 162664379
ethyl 2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2106366
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602178
(E)-3-[2-(difluoromethoxy)phenyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 5804075
Ethyl 3-{[2-(difluoromethoxy)benzylidene]amino}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 9558526
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 36142315
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71604407

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 6217239) is 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3ccccc3OC(F)F)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CHZJMGVWADKGMI-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c1-8-12-14(22)20-11(21-15(12)26-13(8)16(23)24)7-6-9-4-2-3-5-10(9)25-17(18)19/h2-7,17H,1H3,(H,23,24)(H,20,21,22)/b7-6+.
What are the key properties of 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 378.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 6217239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).