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

C17H13N3O4S — CID 71304774

IUPAC2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(C(N)=O)c3)[nH]c(=O)c12
InChIInChI=1S/C17H13N3O4S/c1-8-12-15(22)19-11(20-16(12)25-13(8)17(23)24)6-5-9-3-2-4-10(7-9)14(18)21/h2-7H,1H3,(H2,18,21)(H,23,24)(H,19,20,22)/b6-5+
InChIKeyLQRHLQRFMKAMLA-AATRIKPKSA-N
MW355.38 g/mol
LogP2.26
Rot. Bonds4

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

2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71304774) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71304774
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(C(N)=O)c3)[nH]c(=O)c12
InChIInChI=1S/C17H13N3O4S/c1-8-12-15(22)19-11(20-16(12)25-13(8)17(23)24)6-5-9-3-2-4-10(7-9)14(18)21/h2-7H,1H3,(H2,18,21)(H,23,24)(H,19,20,22)/b6-5+
InChIKeyLQRHLQRFMKAMLA-AATRIKPKSA-N
XLogP2.26
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71304774) is 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(C(N)=O)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LQRHLQRFMKAMLA-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-8-12-15(22)19-11(20-16(12)25-13(8)17(23)24)6-5-9-3-2-4-10(7-9)14(18)21/h2-7H,1H3,(H2,18,21)(H,23,24)(H,19,20,22)/b6-5+.
What are the key properties of 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 355.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71304774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).