2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H13N3O3S — CID 71295840

IUPAC2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3ccc4[nH]ccc4c3)[nH]c(=O)c12
InChIInChI=1S/C18H13N3O3S/c1-9-14-16(22)20-13(21-17(14)25-15(9)18(23)24)5-3-10-2-4-12-11(8-10)6-7-19-12/h2-8,19H,1H3,(H,23,24)(H,20,21,22)/b5-3+
InChIKeyXWYHLZCWIXOFCN-HWKANZROSA-N
MW351.39 g/mol
LogP3.64
Rot. Bonds3

About 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71295840) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71295840
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3ccc4[nH]ccc4c3)[nH]c(=O)c12
InChIInChI=1S/C18H13N3O3S/c1-9-14-16(22)20-13(21-17(14)25-15(9)18(23)24)5-3-10-2-4-12-11(8-10)6-7-19-12/h2-8,19H,1H3,(H,23,24)(H,20,21,22)/b5-3+
InChIKeyXWYHLZCWIXOFCN-HWKANZROSA-N
XLogP3.64
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71295840) is 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3ccc4[nH]ccc4c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XWYHLZCWIXOFCN-HWKANZROSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-9-14-16(22)20-13(21-17(14)25-15(9)18(23)24)5-3-10-2-4-12-11(8-10)6-7-19-12/h2-8,19H,1H3,(H,23,24)(H,20,21,22)/b5-3+.
What are the key properties of 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 351.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71295840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).