2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide

C32H29N3OS — CID 23742434

IUPAC2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide
SMILESCCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29N3OS/c1-2-30(32(36)35(27-14-8-4-9-15-27)28-16-10-5-11-17-28)37-31-26(22-33)21-25-20-24(18-19-29(25)34-31)23-12-6-3-7-13-23/h3-17,21,24,30H,2,18-20H2,1H3
InChIKeyBXLZWOIJXFMMFB-UHFFFAOYSA-N
MW503.67 g/mol
LogP7.46
Rot. Bonds7

About 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide (PubChem CID 23742434) has the molecular formula C32H29N3OS and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide.

Molecular Properties

Compound Name2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide
PubChem CID23742434
Molecular FormulaC32H29N3OS
Molecular Weight503.67 g/mol
Exact Mass503.20
IUPAC Name2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide
SMILESCCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29N3OS/c1-2-30(32(36)35(27-14-8-4-9-15-27)28-16-10-5-11-17-28)37-31-26(22-33)21-25-20-24(18-19-29(25)34-31)23-12-6-3-7-13-23/h3-17,21,24,30H,2,18-20H2,1H3
InChIKeyBXLZWOIJXFMMFB-UHFFFAOYSA-N
XLogP7.46
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide with MolForge

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Related Compounds

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23743182
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23771561
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
CID 53269842
N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23829595
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 23857941
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 23830333
2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23744254
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25042201
2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23831310
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 25038052
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23830462
2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 1230644

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide?
The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide (CID 23742434) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide.
What is the SMILES notation for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide?
The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide?
The InChIKey is BXLZWOIJXFMMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3OS/c1-2-30(32(36)35(27-14-8-4-9-15-27)28-16-10-5-11-17-28)37-31-26(22-33)21-25-20-24(18-19-29(25)34-31)23-12-6-3-7-13-23/h3-17,21,24,30H,2,18-20H2,1H3.
What are the key properties of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide?
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide is sourced from PubChem (CID 23742434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).