N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C20H22ClNO3S — CID 2884798

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCSCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClNO3S/c1-24-18-9-5-15(13-19(18)25-2)6-10-20(23)22-11-12-26-14-16-3-7-17(21)8-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
InChIKeyOCTWCUMBGKYCAO-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.42
Rot. Bonds9

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2884798) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2884798
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCSCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClNO3S/c1-24-18-9-5-15(13-19(18)25-2)6-10-20(23)22-11-12-26-14-16-3-7-17(21)8-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
InChIKeyOCTWCUMBGKYCAO-UHFFFAOYSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.42
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-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 18207857
(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
CID 2284812
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7582521
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7627760
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2884798) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCCSCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is OCTWCUMBGKYCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-24-18-9-5-15(13-19(18)25-2)6-10-20(23)22-11-12-26-14-16-3-7-17(21)8-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 391.92 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2884798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).