5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

C16H13N3O5S2 — CID 135434415

IUPAC5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(CCc1ccsc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C16H13N3O5S2/c20-10(2-1-8-3-5-25-7-8)17-9-4-6-26-13(9)14-18-11(16(23)24)12(21)15(22)19-14/h3-7,21H,1-2H2,(H,17,20)(H,23,24)(H,18,19,22)
InChIKeyCFSCDIWCLNOAEH-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.54
Rot. Bonds6

About 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434415) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434415
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC Name5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(CCc1ccsc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C16H13N3O5S2/c20-10(2-1-8-3-5-25-7-8)17-9-4-6-26-13(9)14-18-11(16(23)24)12(21)15(22)19-14/h3-7,21H,1-2H2,(H,17,20)(H,23,24)(H,18,19,22)
InChIKeyCFSCDIWCLNOAEH-UHFFFAOYSA-N
XLogP2.54
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434415) is 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(CCc1ccsc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CFSCDIWCLNOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c20-10(2-1-8-3-5-25-7-8)17-9-4-6-26-13(9)14-18-11(16(23)24)12(21)15(22)19-14/h3-7,21H,1-2H2,(H,17,20)(H,23,24)(H,18,19,22).
What are the key properties of 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-(3-thiophen-3-ylpropanoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).