3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile

C25H21ClN2OS — CID 11248382

IUPAC3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2ccc(CSc3c(Cl)ccc4c3CCNCC4)cc2)c1
InChIInChI=1S/C25H21ClN2OS/c26-23-9-8-19-10-12-28-13-11-22(19)25(23)30-16-17-4-6-20(7-5-17)24(29)21-3-1-2-18(14-21)15-27/h1-9,14,28H,10-13,16H2
InChIKeyUWJFDRJJGABRRQ-UHFFFAOYSA-N
MW432.98 g/mol
LogP5.42
Rot. Bonds5

About 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile

3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile (PubChem CID 11248382) has the molecular formula C25H21ClN2OS and a molecular weight of 432.98 g/mol. Its IUPAC name is 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile
PubChem CID11248382
Molecular FormulaC25H21ClN2OS
Molecular Weight432.98 g/mol
Exact Mass432.11
IUPAC Name3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2ccc(CSc3c(Cl)ccc4c3CCNCC4)cc2)c1
InChIInChI=1S/C25H21ClN2OS/c26-23-9-8-19-10-12-28-13-11-22(19)25(23)30-16-17-4-6-20(7-5-17)24(29)21-3-1-2-18(14-21)15-27/h1-9,14,28H,10-13,16H2
InChIKeyUWJFDRJJGABRRQ-UHFFFAOYSA-N
XLogP5.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile with MolForge

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Related Compounds

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 66707232
butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one
CID 158307396
tert-butyl 7-chloro-6-[[4-(pyridine-3-carbonyl)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707138
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one
CID 58073971
butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one
CID 66706640
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110802458
methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride
CID 67386561
butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile
CID 70375703
3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide
CID 134097099
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile?
The IUPAC name of 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile (CID 11248382) is 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile.
What is the SMILES notation for 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile?
The canonical SMILES for 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile is N#Cc1cccc(C(=O)c2ccc(CSc3c(Cl)ccc4c3CCNCC4)cc2)c1.
What is the InChIKey of 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile?
The InChIKey is UWJFDRJJGABRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2OS/c26-23-9-8-19-10-12-28-13-11-22(19)25(23)30-16-17-4-6-20(7-5-17)24(29)21-3-1-2-18(14-21)15-27/h1-9,14,28H,10-13,16H2.
What are the key properties of 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile?
3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile has a molecular weight of 432.98 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile is sourced from PubChem (CID 11248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).