2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide

C26H18N6O2S2 — CID 23790391

IUPAC2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C26H18N6O2S2/c27-13-17-5-3-7-19(11-17)29-23(33)15-35-25-26(32-22-10-2-1-9-21(22)31-25)36-16-24(34)30-20-8-4-6-18(12-20)14-28/h1-12H,15-16H2,(H,29,33)(H,30,34)
InChIKeyQCLMTUWNOAUZPG-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.83
Rot. Bonds8

About 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide

2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide (PubChem CID 23790391) has the molecular formula C26H18N6O2S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
PubChem CID23790391
Molecular FormulaC26H18N6O2S2
Molecular Weight510.60 g/mol
Exact Mass510.09
IUPAC Name2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C26H18N6O2S2/c27-13-17-5-3-7-19(11-17)29-23(33)15-35-25-26(32-22-10-2-1-9-21(22)31-25)36-16-24(34)30-20-8-4-6-18(12-20)14-28/h1-12H,15-16H2,(H,29,33)(H,30,34)
InChIKeyQCLMTUWNOAUZPG-UHFFFAOYSA-N
XLogP4.83
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide with MolForge

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Related Compounds

N-(3-cyanophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4798917
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
N-(3-cyanophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4799463
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925274
2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-cyanophenyl)acetamide
CID 2474153
N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7991526
2-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 62646994
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
N-(3-cyanophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2488093

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide (CID 23790391) is 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
The InChIKey is QCLMTUWNOAUZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O2S2/c27-13-17-5-3-7-19(11-17)29-23(33)15-35-25-26(32-22-10-2-1-9-21(22)31-25)36-16-24(34)30-20-8-4-6-18(12-20)14-28/h1-12H,15-16H2,(H,29,33)(H,30,34).
What are the key properties of 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide?
2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide has a molecular weight of 510.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 23790391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).