3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile

C14H11NOS — CID 154582063

IUPAC3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1sc(C(=O)CC#N)cc1-c1ccccc1
InChIInChI=1S/C14H11NOS/c1-10-12(11-5-3-2-4-6-11)9-14(17-10)13(16)7-8-15/h2-6,9H,7H2,1H3
InChIKeyPJFARKMHJRQXPX-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.82
Rot. Bonds3

About 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile

3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile (PubChem CID 154582063) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile
PubChem CID154582063
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1sc(C(=O)CC#N)cc1-c1ccccc1
InChIInChI=1S/C14H11NOS/c1-10-12(11-5-3-2-4-6-11)9-14(17-10)13(16)7-8-15/h2-6,9H,7H2,1H3
InChIKeyPJFARKMHJRQXPX-UHFFFAOYSA-N
XLogP3.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile (CID 154582063) is 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile is Cc1sc(C(=O)CC#N)cc1-c1ccccc1.
What is the InChIKey of 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is PJFARKMHJRQXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-10-12(11-5-3-2-4-6-11)9-14(17-10)13(16)7-8-15/h2-6,9H,7H2,1H3.
What are the key properties of 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile?
3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 241.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 154582063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).