(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide

C19H20ClNO3S — CID 9482996

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCSc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C19H20ClNO3S/c1-23-17-13-14(12-16(20)19(17)24-2)8-9-18(22)21-10-11-25-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyDFBIKAZUWXVFOQ-CMDGGOBGSA-N
MW377.89 g/mol
LogP4.28
Rot. Bonds8

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (PubChem CID 9482996) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
PubChem CID9482996
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCSc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C19H20ClNO3S/c1-23-17-13-14(12-16(20)19(17)24-2)8-9-18(22)21-10-11-25-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyDFBIKAZUWXVFOQ-CMDGGOBGSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)ethyl]prop-2-enamide
CID 35094492
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308852
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (CID 9482996) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCSc2ccccc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The InChIKey is DFBIKAZUWXVFOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-23-17-13-14(12-16(20)19(17)24-2)8-9-18(22)21-10-11-25-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)/b9-8+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide has a molecular weight of 377.89 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 9482996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).