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

C16H12N2O4S — CID 6236106

IUPAC2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(O)c3)[nH]c(=O)c12
InChIInChI=1S/C16H12N2O4S/c1-8-12-14(20)17-11(18-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(19)7-9/h2-7,19H,1H3,(H,21,22)(H,17,18,20)/b6-5+
InChIKeyOBSDHHKDABFCEI-AATRIKPKSA-N
MW328.35 g/mol
LogP2.87
Rot. Bonds3

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

2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 6236106) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID6236106
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(O)c3)[nH]c(=O)c12
InChIInChI=1S/C16H12N2O4S/c1-8-12-14(20)17-11(18-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(19)7-9/h2-7,19H,1H3,(H,21,22)(H,17,18,20)/b6-5+
InChIKeyOBSDHHKDABFCEI-AATRIKPKSA-N
XLogP2.87
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-(3-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 703281
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
2-(4-Hydroxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
CID 136120383
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 714750
2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
5-butyl-2-(3,4-dihydroxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 136239440
2-(3,4-dihydroxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 136242349
5-(4-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),5-trien-3-one
CID 136242352
2-(3,4-dihydroxyphenyl)-6-methyl-5-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 136242353
2-(3,4-dihydroxyphenyl)-6-ethyl-5-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 136242355
5-(4-Hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 137631402
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate
CID 6211977

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 6236106) is 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(O)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OBSDHHKDABFCEI-AATRIKPKSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-8-12-14(20)17-11(18-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(19)7-9/h2-7,19H,1H3,(H,21,22)(H,17,18,20)/b6-5+.
What are the key properties of 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 6236106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).