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

C16H12N4O5S — CID 135434464

IUPAC5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C16H12N4O5S/c21-11-10(15(23)24)19-13(20-14(11)22)12-9(6-7-26-12)18-16(25)17-8-4-2-1-3-5-8/h1-7,21H,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKeyIXNMVGNDMQPGCH-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.55
Rot. Bonds4

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

5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434464) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434464
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Name5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C16H12N4O5S/c21-11-10(15(23)24)19-13(20-14(11)22)12-9(6-7-26-12)18-16(25)17-8-4-2-1-3-5-8/h1-7,21H,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKeyIXNMVGNDMQPGCH-UHFFFAOYSA-N
XLogP2.55
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434464) is 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is IXNMVGNDMQPGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c21-11-10(15(23)24)19-13(20-14(11)22)12-9(6-7-26-12)18-16(25)17-8-4-2-1-3-5-8/h1-7,21H,(H,23,24)(H2,17,18,25)(H,19,20,22).
What are the key properties of 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 372.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).