(E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide

C16H14ClNOS — CID 892765

IUPAC(E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNOS/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+
InChIKeyKNXMFRKDKCMOPU-JXMROGBWSA-N
MW303.81 g/mol
LogP4.71
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide (PubChem CID 892765) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
PubChem CID892765
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNOS/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+
InChIKeyKNXMFRKDKCMOPU-JXMROGBWSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chlorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668012
N-[3-(methylthio)phenyl]-3-phenylacrylamide
CID 892945
(E)-3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 2522659
(E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 2665698
3-(2-Chlorophenyl)-4-(3-methylsulfanylanilino)pyrrole-2,5-dione
CID 164610380
N-[4-(acetylamino)phenyl]-3-(4-chlorophenyl)acrylamide
CID 1122474
N1-[4-(1,3-dithiolan-2-yl)phenyl]-2-[(4-chlorophenyl)thio]acetamide
CID 2819052
4-chloro-N-[4-[3-(methylthio)anilino]-4-oxobutyl]benzamide
CID 9509560
Nsc204179
CID 895895
2-[(4-chlorophenyl)thio]-N-[3-(methylthio)phenyl]acetamide
CID 895887
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methylsulfanylphenyl)acetamide
CID 2222608
N-[2-(4-acetamidophenyl)sulfanylacetyl]-4-chlorobenzamide
CID 2402923

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide (CID 892765) is (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide is CSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is KNXMFRKDKCMOPU-JXMROGBWSA-N. The full InChI is InChI=1S/C16H14ClNOS/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 303.81 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 892765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).