4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile

C15H11NOS — CID 3813825

IUPAC4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
SMILESCc1ccc(C=CC(=O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C15H11NOS/c1-11-2-7-14(18-11)8-9-15(17)13-5-3-12(10-16)4-6-13/h2-9H,1H3
InChIKeyHIMFCAVCFVMKGB-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.82
Rot. Bonds3

About 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile

4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile (PubChem CID 3813825) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
PubChem CID3813825
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
SMILESCc1ccc(C=CC(=O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C15H11NOS/c1-11-2-7-14(18-11)8-9-15(17)13-5-3-12(10-16)4-6-13/h2-9H,1H3
InChIKeyHIMFCAVCFVMKGB-UHFFFAOYSA-N
XLogP3.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 131632628
1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 84855212
(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 8858055
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 163409620
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide
CID 8813379
4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile
CID 22142383
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile (CID 3813825) is 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile is Cc1ccc(C=CC(=O)c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile?
The InChIKey is HIMFCAVCFVMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c1-11-2-7-14(18-11)8-9-15(17)13-5-3-12(10-16)4-6-13/h2-9H,1H3.
What are the key properties of 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile?
4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile has a molecular weight of 253.33 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 4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 3813825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).