(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide

C17H12ClN3OS — CID 52832626

IUPAC(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
SMILESN#CCN(CC#N)C(=O)/C=C/c1ccc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C17H12ClN3OS/c18-14-3-1-2-13(12-14)16-6-4-15(23-16)5-7-17(22)21(10-8-19)11-9-20/h1-7,12H,10-11H2/b7-5+
InChIKeyQPWQEYQGLDYQPS-FNORWQNLSA-N
MW341.82 g/mol
LogP3.96
Rot. Bonds5

About (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide

(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide (PubChem CID 52832626) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
PubChem CID52832626
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
SMILESN#CCN(CC#N)C(=O)/C=C/c1ccc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C17H12ClN3OS/c18-14-3-1-2-13(12-14)16-6-4-15(23-16)5-7-17(22)21(10-8-19)11-9-20/h1-7,12H,10-11H2/b7-5+
InChIKeyQPWQEYQGLDYQPS-FNORWQNLSA-N
XLogP3.96
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
CID 75931192
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
5-(3-chlorophenyl)-N,N-bis(prop-2-enyl)thiophene-2-carboxamide
CID 46082739
3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methylprop-2-en-1-amine
CID 79328710
N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
CID 72692271
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340730
2-[[5-(3-chlorophenyl)thiophen-2-yl]methylidene]-3-methylbutanal
CID 79334624
[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516105
(E)-N-methyl-3-(5-phenylthiophen-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38739907
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide (CID 52832626) is (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide is N#CCN(CC#N)C(=O)/C=C/c1ccc(-c2cccc(Cl)c2)s1.
What is the InChIKey of (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
The InChIKey is QPWQEYQGLDYQPS-FNORWQNLSA-N. The full InChI is InChI=1S/C17H12ClN3OS/c18-14-3-1-2-13(12-14)16-6-4-15(23-16)5-7-17(22)21(10-8-19)11-9-20/h1-7,12H,10-11H2/b7-5+.
What are the key properties of (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
(E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide has a molecular weight of 341.82 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide is sourced from PubChem (CID 52832626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).