5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate

C19H14N4O8S2 — CID 159744997

IUPAC5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O.O=C(O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C10H8N2O4S.C9H6N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5;12-6-5(9(14)15)10-7(11-8(6)13)4-2-1-3-16-4/h2-4,13H,1H3,(H,11,12,14);1-3,12H,(H,14,15)(H,10,11,13)
InChIKeyNCXWRLWRJYKVMH-UHFFFAOYSA-N
MW490.48 g/mol
LogP1.89
Rot. Bonds4

About 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate

5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate (PubChem CID 159744997) has the molecular formula C19H14N4O8S2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
PubChem CID159744997
Molecular FormulaC19H14N4O8S2
Molecular Weight490.48 g/mol
Exact Mass490.03
IUPAC Name5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O.O=C(O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C10H8N2O4S.C9H6N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5;12-6-5(9(14)15)10-7(11-8(6)13)4-2-1-3-16-4/h2-4,13H,1H3,(H,11,12,14);1-3,12H,(H,14,15)(H,10,11,13)
InChIKeyNCXWRLWRJYKVMH-UHFFFAOYSA-N
XLogP1.89
TPSA195.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135723517
5-hydroxy-N-[(4-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601762
5-hydroxy-N-[(2-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601735
5-hydroxy-2-(5-methylthiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434622
5-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601719
5-hydroxy-6-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135971642
5-hydroxy-6-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135971587
N-(furan-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601905
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
CID 135425165
2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride
CID 135466456
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
5-hydroxy-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135971617

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
The IUPAC name of 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate (CID 159744997) is 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
The canonical SMILES for 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O.O=C(O)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
The InChIKey is NCXWRLWRJYKVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S.C9H6N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5;12-6-5(9(14)15)10-7(11-8(6)13)4-2-1-3-16-4/h2-4,13H,1H3,(H,11,12,14);1-3,12H,(H,14,15)(H,10,11,13).
What are the key properties of 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate?
5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate has a molecular weight of 490.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 159744997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).