2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile

C17H14ClN3OS — CID 3607301

IUPAC2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
SMILESCSC(NCc1ccncc1)=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS/c1-23-17(21-11-12-6-8-20-9-7-12)15(10-19)16(22)13-2-4-14(18)5-3-13/h2-9,21H,11H2,1H3
InChIKeyZOYFHKUGJXSZBF-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.81
Rot. Bonds6

About 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile

2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile (PubChem CID 3607301) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
PubChem CID3607301
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
SMILESCSC(NCc1ccncc1)=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3OS/c1-23-17(21-11-12-6-8-20-9-7-12)15(10-19)16(22)13-2-4-14(18)5-3-13/h2-9,21H,11H2,1H3
InChIKeyZOYFHKUGJXSZBF-UHFFFAOYSA-N
XLogP3.81
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile (CID 3607301) is 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile is CSC(NCc1ccncc1)=C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile?
The InChIKey is ZOYFHKUGJXSZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-23-17(21-11-12-6-8-20-9-7-12)15(10-19)16(22)13-2-4-14(18)5-3-13/h2-9,21H,11H2,1H3.
What are the key properties of 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile?
2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile has a molecular weight of 343.84 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile is sourced from PubChem (CID 3607301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).