(E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide

C17H14ClN3OS — CID 51250694

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C17H14ClN3OS/c18-17-13-5-1-2-6-14(13)23-15(17)7-8-16(22)21(11-3-9-19)12-4-10-20/h1-2,5-8H,3-4,11-12H2/b8-7+
InChIKeyFQBCOONXNJQIMR-BQYQJAHWSA-N
MW343.84 g/mol
LogP4.22
Rot. Bonds6

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide (PubChem CID 51250694) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide
PubChem CID51250694
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C17H14ClN3OS/c18-17-13-5-1-2-6-14(13)23-15(17)7-8-16(22)21(11-3-9-19)12-4-10-20/h1-2,5-8H,3-4,11-12H2/b8-7+
InChIKeyFQBCOONXNJQIMR-BQYQJAHWSA-N
XLogP4.22
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide (CID 51250694) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide is N#CCCN(CCC#N)C(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide?
The InChIKey is FQBCOONXNJQIMR-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-17-13-5-1-2-6-14(13)23-15(17)7-8-16(22)21(11-3-9-19)12-4-10-20/h1-2,5-8H,3-4,11-12H2/b8-7+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide has a molecular weight of 343.84 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N,N-bis(2-cyanoethyl)prop-2-enamide is sourced from PubChem (CID 51250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).