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

C16H14ClNOS — CID 2665698

IUPAC(E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1
InChIInChI=1S/C16H14ClNOS/c1-20-15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2-11H,1H3,(H,18,19)/b9-8+
InChIKeyPTLGNCYKRJNXIT-CMDGGOBGSA-N
MW303.81 g/mol
LogP4.71
Rot. Bonds4

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

(E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide (PubChem CID 2665698) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
PubChem CID2665698
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name(E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1
InChIInChI=1S/C16H14ClNOS/c1-20-15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2-11H,1H3,(H,18,19)/b9-8+
InChIKeyPTLGNCYKRJNXIT-CMDGGOBGSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide (CID 2665698) is (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide is CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is PTLGNCYKRJNXIT-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14ClNOS/c1-20-15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2-11H,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(3-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-(3-chlorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 2665698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).