N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide

C22H16ClN3OS — CID 76884420

IUPACN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESO=C(C=Cc1cnc2ccccc2n1)NC(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C22H16ClN3OS/c23-16-9-7-15(8-10-16)22(20-6-3-13-28-20)26-21(27)12-11-17-14-24-18-4-1-2-5-19(18)25-17/h1-14,22H,(H,26,27)
InChIKeyNJYWSBMUZGSJMT-UHFFFAOYSA-N
MW405.91 g/mol
LogP5.26
Rot. Bonds5

About N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 76884420) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID76884420
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESO=C(C=Cc1cnc2ccccc2n1)NC(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C22H16ClN3OS/c23-16-9-7-15(8-10-16)22(20-6-3-13-28-20)26-21(27)12-11-17-14-24-18-4-1-2-5-19(18)25-17/h1-14,22H,(H,26,27)
InChIKeyNJYWSBMUZGSJMT-UHFFFAOYSA-N
XLogP5.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(2-chlorophenyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 78773460
(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 24597134
1-(4-chlorophenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 84906464
N-[1-(4-bromophenyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 78775982
(E)-N-(2-methyl-1-phenylpropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 78813722
N-[phenyl(thiophen-2-yl)methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 71892659
(E)-N-(3-chloro-4-fluorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26695967
(E)-N-(1-hydroxypropan-2-yl)-3-quinoxalin-2-ylprop-2-enamide
CID 78857543
4-chloro-N-[(R)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820635
(E)-N-(3-chlorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26086334
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]-3-pyridin-2-ylurea
CID 94129459
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide (CID 76884420) is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide is O=C(C=Cc1cnc2ccccc2n1)NC(c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is NJYWSBMUZGSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-16-9-7-15(8-10-16)22(20-6-3-13-28-20)26-21(27)12-11-17-14-24-18-4-1-2-5-19(18)25-17/h1-14,22H,(H,26,27).
What are the key properties of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide?
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 405.91 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 76884420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).