2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide

C20H13ClN6OS — CID 10693458

IUPAC2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3ccccc3nc2c1N
InChIInChI=1S/C20H13ClN6OS/c21-11-5-7-12(8-6-11)24-16(28)10-29-20-13(9-22)17(23)18-19(27-20)26-15-4-2-1-3-14(15)25-18/h1-8H,10H2,(H,24,28)(H2,23,26,27)
InChIKeyMFOBRWDZPRFPCU-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.02
Rot. Bonds4

About 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide

2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide (PubChem CID 10693458) has the molecular formula C20H13ClN6OS and a molecular weight of 420.89 g/mol. Its IUPAC name is 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
PubChem CID10693458
Molecular FormulaC20H13ClN6OS
Molecular Weight420.89 g/mol
Exact Mass420.06
IUPAC Name2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3ccccc3nc2c1N
InChIInChI=1S/C20H13ClN6OS/c21-11-5-7-12(8-6-11)24-16(28)10-29-20-13(9-22)17(23)18-19(27-20)26-15-4-2-1-3-14(15)25-18/h1-8H,10H2,(H,24,28)(H2,23,26,27)
InChIKeyMFOBRWDZPRFPCU-UHFFFAOYSA-N
XLogP4.02
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 3969145
2-(3-aminopyrazin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 106679046
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
N-(4-chlorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362180
2-[[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10983220
N-(4-chlorophenyl)-2-quinolin-2-ylsulfanylacetamide
CID 890803
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide (CID 10693458) is 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide is N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3ccccc3nc2c1N.
What is the InChIKey of 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide?
The InChIKey is MFOBRWDZPRFPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6OS/c21-11-5-7-12(8-6-11)24-16(28)10-29-20-13(9-22)17(23)18-19(27-20)26-15-4-2-1-3-14(15)25-18/h1-8H,10H2,(H,24,28)(H2,23,26,27).
What are the key properties of 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide?
2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide has a molecular weight of 420.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-cyanopyrido[3,2-b]quinoxalin-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 10693458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).