2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

C22H22N4O5S2 — CID 3376447

IUPAC2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CCCC2=O
InChIInChI=1S/C22H22N4O5S2/c23-13-15-11-18-19(5-2-6-20(18)27)25-22(15)32-14-21(28)24-16-3-1-4-17(12-16)33(29,30)26-7-9-31-10-8-26/h1,3-4,11-12H,2,5-10,14H2,(H,24,28)
InChIKeyVCGSMXBVHISQRV-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.22
Rot. Bonds6

About 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide

2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3376447) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3376447
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CCCC2=O
InChIInChI=1S/C22H22N4O5S2/c23-13-15-11-18-19(5-2-6-20(18)27)25-22(15)32-14-21(28)24-16-3-1-4-17(12-16)33(29,30)26-7-9-31-10-8-26/h1,3-4,11-12H,2,5-10,14H2,(H,24,28)
InChIKeyVCGSMXBVHISQRV-UHFFFAOYSA-N
XLogP2.22
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 3376447) is 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CCCC2=O.
What is the InChIKey of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is VCGSMXBVHISQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c23-13-15-11-18-19(5-2-6-20(18)27)25-22(15)32-14-21(28)24-16-3-1-4-17(12-16)33(29,30)26-7-9-31-10-8-26/h1,3-4,11-12H,2,5-10,14H2,(H,24,28).
What are the key properties of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 486.58 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).