(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile

C15H10ClNOS — CID 47241717

IUPAC(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
SMILESCc1ccsc1C(=O)/C(C#N)=C/c1cccc(Cl)c1
InChIInChI=1S/C15H10ClNOS/c1-10-5-6-19-15(10)14(18)12(9-17)7-11-3-2-4-13(16)8-11/h2-8H,1H3/b12-7+
InChIKeyBCMQIJMPXVXKDA-KPKJPENVSA-N
MW287.77 g/mol
LogP4.50
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile

(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 47241717) has the molecular formula C15H10ClNOS and a molecular weight of 287.77 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
PubChem CID47241717
Molecular FormulaC15H10ClNOS
Molecular Weight287.77 g/mol
Exact Mass287.02
IUPAC Name(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
SMILESCc1ccsc1C(=O)/C(C#N)=C/c1cccc(Cl)c1
InChIInChI=1S/C15H10ClNOS/c1-10-5-6-19-15(10)14(18)12(9-17)7-11-3-2-4-13(16)8-11/h2-8H,1H3/b12-7+
InChIKeyBCMQIJMPXVXKDA-KPKJPENVSA-N
XLogP4.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046384
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
CID 2824264
(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 97433503
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046405
2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 94591978
3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
CID 2740321
(E)-3-(3-chlorophenyl)-2-(2-methylphenyl)prop-2-enenitrile
CID 20831746
N-[4-[(Z)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 47046383
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (CID 47241717) is (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile is Cc1ccsc1C(=O)/C(C#N)=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is BCMQIJMPXVXKDA-KPKJPENVSA-N. The full InChI is InChI=1S/C15H10ClNOS/c1-10-5-6-19-15(10)14(18)12(9-17)7-11-3-2-4-13(16)8-11/h2-8H,1H3/b12-7+.
What are the key properties of (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile?
(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 287.77 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 47241717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).