2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C14H10N4O2S2 — CID 163581917

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCc1cc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)on1
InChIInChI=1S/C14H10N4O2S2/c1-8-5-9(20-18-8)7-22-14-16-12(11-3-2-4-21-11)10(6-15)13(19)17-14/h2-5H,7H2,1H3,(H,16,17,19)
InChIKeyFAPPTGYLTADANL-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.96
Rot. Bonds4

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 163581917) has the molecular formula C14H10N4O2S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID163581917
Molecular FormulaC14H10N4O2S2
Molecular Weight330.39 g/mol
Exact Mass330.02
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCc1cc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)on1
InChIInChI=1S/C14H10N4O2S2/c1-8-5-9(20-18-8)7-22-14-16-12(11-3-2-4-21-11)10(6-15)13(19)17-14/h2-5H,7H2,1H3,(H,16,17,19)
InChIKeyFAPPTGYLTADANL-UHFFFAOYSA-N
XLogP2.96
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile
CID 163686994
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43051047
4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 40690388
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
5-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 39603819
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137309495
2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 155812541
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588594
6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 175816359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 163581917) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is Cc1cc(CSc2nc(-c3cccs3)c(C#N)c(=O)[nH]2)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is FAPPTGYLTADANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S2/c1-8-5-9(20-18-8)7-22-14-16-12(11-3-2-4-21-11)10(6-15)13(19)17-14/h2-5H,7H2,1H3,(H,16,17,19).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163581917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).