5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C14H10N4O4S2 — CID 142236196

IUPAC5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1cc(C=S)no1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C14H10N4O4S2/c19-11-10(13(20)15-5-8-4-7(6-23)18-22-8)16-12(17-14(11)21)9-2-1-3-24-9/h1-4,6,19H,5H2,(H,15,20)(H,16,17,21)
InChIKeyVOMONNHLJDHTAE-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.47
Rot. Bonds5

About 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 142236196) has the molecular formula C14H10N4O4S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID142236196
Molecular FormulaC14H10N4O4S2
Molecular Weight362.39 g/mol
Exact Mass362.01
IUPAC Name5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1cc(C=S)no1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C14H10N4O4S2/c19-11-10(13(20)15-5-8-4-7(6-23)18-22-8)16-12(17-14(11)21)9-2-1-3-24-9/h1-4,6,19H,5H2,(H,15,20)(H,16,17,21)
InChIKeyVOMONNHLJDHTAE-UHFFFAOYSA-N
XLogP1.47
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601905
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-6-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135971642
5-hydroxy-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135971617
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
5-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601719
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
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide;methane
CID 159739463
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
CID 136647639
N-[(5-thiophen-2-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 122264352
N-benzyl-3-(5-oxo-3-thiophen-2-yl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872298

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 142236196) is 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCc1cc(C=S)no1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is VOMONNHLJDHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S2/c19-11-10(13(20)15-5-8-4-7(6-23)18-22-8)16-12(17-14(11)21)9-2-1-3-24-9/h1-4,6,19H,5H2,(H,15,20)(H,16,17,21).
What are the key properties of 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[(3-methanethioyl-1,2-oxazol-5-yl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 142236196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).