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

C15H12N4O5S2 — CID 135434445

IUPAC5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1cccs1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C15H12N4O5S2/c20-10-9(14(22)23)18-12(19-13(10)21)11-8(3-5-26-11)17-15(24)16-6-7-2-1-4-25-7/h1-5,20H,6H2,(H,22,23)(H2,16,17,24)(H,18,19,21)
InChIKeyMDIGMGBZIAZPII-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.29
Rot. Bonds5

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

5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434445) has the molecular formula C15H12N4O5S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434445
Molecular FormulaC15H12N4O5S2
Molecular Weight392.42 g/mol
Exact Mass392.02
IUPAC Name5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1cccs1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C15H12N4O5S2/c20-10-9(14(22)23)18-12(19-13(10)21)11-8(3-5-26-11)17-15(24)16-6-7-2-1-4-25-7/h1-5,20H,6H2,(H,22,23)(H2,16,17,24)(H,18,19,21)
InChIKeyMDIGMGBZIAZPII-UHFFFAOYSA-N
XLogP2.29
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434445) is 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(NCc1cccs1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is MDIGMGBZIAZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S2/c20-10-9(14(22)23)18-12(19-13(10)21)11-8(3-5-26-11)17-15(24)16-6-7-2-1-4-25-7/h1-5,20H,6H2,(H,22,23)(H2,16,17,24)(H,18,19,21).
What are the key properties of 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 392.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-(thiophen-2-ylmethylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).