(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide

C20H23ClN2OS — CID 6441423

IUPAC(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide
SMILESCN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C20H23ClN2OS/c1-23(2)14-7-15-25-19-11-6-5-10-18(19)22-20(24)13-12-16-8-3-4-9-17(16)21/h3-6,8-13H,7,14-15H2,1-2H3,(H,22,24)/b13-12+
InChIKeyMWSQFEYXLRVZAC-OUKQBFOZSA-N
MW374.94 g/mol
LogP5.04
Rot. Bonds8

About (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide (PubChem CID 6441423) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide
PubChem CID6441423
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide
SMILESCN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C20H23ClN2OS/c1-23(2)14-7-15-25-19-11-6-5-10-18(19)22-20(24)13-12-16-8-3-4-9-17(16)21/h3-6,8-13H,7,14-15H2,1-2H3,(H,22,24)/b13-12+
InChIKeyMWSQFEYXLRVZAC-OUKQBFOZSA-N
XLogP5.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
CID 23581800
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 692550
(E)-3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 5339096
3-(2-chlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 966058
(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
N-(2-benzylphenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 3394107
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 25111782
3-(2-chlorophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 966078

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide (CID 6441423) is (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide is CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide?
The InChIKey is MWSQFEYXLRVZAC-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-23(2)14-7-15-25-19-11-6-5-10-18(19)22-20(24)13-12-16-8-3-4-9-17(16)21/h3-6,8-13H,7,14-15H2,1-2H3,(H,22,24)/b13-12+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 374.94 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 6441423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).