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

C16H13N3O3S — CID 71627353

IUPAC2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(N)c3)[nH]c(=O)c12
InChIInChI=1S/C16H13N3O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,17H2,1H3,(H,21,22)(H,18,19,20)/b6-5+
InChIKeyQXWKKYIFVOVRPO-AATRIKPKSA-N
MW327.37 g/mol
LogP2.74
Rot. Bonds3

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

2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71627353) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71627353
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(N)c3)[nH]c(=O)c12
InChIInChI=1S/C16H13N3O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,17H2,1H3,(H,21,22)(H,18,19,20)/b6-5+
InChIKeyQXWKKYIFVOVRPO-AATRIKPKSA-N
XLogP2.74
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71627353) is 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(N)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QXWKKYIFVOVRPO-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-8-12-14(20)18-11(19-15(12)23-13(8)16(21)22)6-5-9-3-2-4-10(17)7-9/h2-7H,17H2,1H3,(H,21,22)(H,18,19,20)/b6-5+.
What are the key properties of 2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 327.37 g/mol, XLogP of 2.74, 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-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71627353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).