2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H31N3OS — CID 23744254

IUPAC2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C32H31N3OS/c1-2-30(32(36)35-28-14-8-6-12-25(28)26-13-7-9-15-29(26)35)37-31-24(20-33)19-23-18-22(16-17-27(23)34-31)21-10-4-3-5-11-21/h3-6,8,10-12,14,19,22,30H,2,7,9,13,15-18H2,1H3
InChIKeyBQSFZMQNJXEGBA-UHFFFAOYSA-N
MW505.69 g/mol
LogP7.27
Rot. Bonds5

About 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23744254) has the molecular formula C32H31N3OS and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23744254
Molecular FormulaC32H31N3OS
Molecular Weight505.69 g/mol
Exact Mass505.22
IUPAC Name2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C32H31N3OS/c1-2-30(32(36)35-28-14-8-6-12-25(28)26-13-7-9-15-29(26)35)37-31-24(20-33)19-23-18-22(16-17-27(23)34-31)21-10-4-3-5-11-21/h3-6,8,10-12,14,19,22,30H,2,7,9,13,15-18H2,1H3
InChIKeyBQSFZMQNJXEGBA-UHFFFAOYSA-N
XLogP7.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23742434
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]-N-(4-iodophenyl)butanamide
CID 23743182
6-(4-methoxyphenyl)-2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanylpyridine-3-carbonitrile
CID 23831325
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one
CID 23831317
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
CID 53269842
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
N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23829595
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
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25042201
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 25038052

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 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) is 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BQSFZMQNJXEGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3OS/c1-2-30(32(36)35-28-14-8-6-12-25(28)26-13-7-9-15-29(26)35)37-31-24(20-33)19-23-18-22(16-17-27(23)34-31)21-10-4-3-5-11-21/h3-6,8,10-12,14,19,22,30H,2,7,9,13,15-18H2,1H3.
What are the key properties of 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 505.69 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-2-yl]sulfanyl-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23744254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).