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

C17H12ClN3OS — CID 75931192

IUPAC3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
SMILESN#CCN(CC#N)C(=O)C=Cc1ccc(-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
InChIKeyQPWQEYQGLDYQPS-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.96
Rot. Bonds5

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

3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide (PubChem CID 75931192) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
PubChem CID75931192
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide
SMILESN#CCN(CC#N)C(=O)C=Cc1ccc(-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
InChIKeyQPWQEYQGLDYQPS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
The IUPAC name of 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide (CID 75931192) is 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
The canonical SMILES for 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide is N#CCN(CC#N)C(=O)C=Cc1ccc(-c2cccc(Cl)c2)s1.
What is the InChIKey of 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
The InChIKey is QPWQEYQGLDYQPS-UHFFFAOYSA-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.
What are the key properties of 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide?
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 3-[5-(3-chlorophenyl)thiophen-2-yl]-N,N-bis(cyanomethyl)prop-2-enamide is sourced from PubChem (CID 75931192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).