(E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C14H12ClNOS — CID 887742

IUPAC(E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCc1cccs1
InChIInChI=1S/C14H12ClNOS/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-18-13/h1-9H,10H2,(H,16,17)/b7-6+
InChIKeyPXQUQJWVFJRPII-VOTSOKGWSA-N
MW277.78 g/mol
LogP3.73
Rot. Bonds4

About (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 887742) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID887742
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name(E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCc1cccs1
InChIInChI=1S/C14H12ClNOS/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-18-13/h1-9H,10H2,(H,16,17)/b7-6+
InChIKeyPXQUQJWVFJRPII-VOTSOKGWSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.73
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-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 887742) is (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)NCc1cccs1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is PXQUQJWVFJRPII-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-18-13/h1-9H,10H2,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 277.78 g/mol, XLogP of 3.73, 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-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 887742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).