2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile

C15H10N2OS2 — CID 2821090

IUPAC2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccon2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C15H10N2OS2/c1-19-15-11(9-16)13(10-5-3-2-4-6-10)14(20-15)12-7-8-18-17-12/h2-8H,1H3
InChIKeyQOVCADQGWCXZHC-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.66
Rot. Bonds3

About 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile

2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile (PubChem CID 2821090) has the molecular formula C15H10N2OS2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile
PubChem CID2821090
Molecular FormulaC15H10N2OS2
Molecular Weight298.39 g/mol
Exact Mass298.02
IUPAC Name2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccon2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C15H10N2OS2/c1-19-15-11(9-16)13(10-5-3-2-4-6-10)14(20-15)12-7-8-18-17-12/h2-8H,1H3
InChIKeyQOVCADQGWCXZHC-UHFFFAOYSA-N
XLogP4.66
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile (CID 2821090) is 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile is CSc1sc(-c2ccon2)c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile?
The InChIKey is QOVCADQGWCXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS2/c1-19-15-11(9-16)13(10-5-3-2-4-6-10)14(20-15)12-7-8-18-17-12/h2-8H,1H3.
What are the key properties of 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile?
2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(1,2-oxazol-3-yl)-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 2821090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).