5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane

C22H24ClN3S — CID 143211327

IUPAC5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane
SMILESC.CCCCCc1cc2c(cc1C#N)C(c1ccccc1Cl)=NCC(=S)N2
InChIInChI=1S/C21H20ClN3S.CH4/c1-2-3-4-7-14-11-19-17(10-15(14)12-23)21(24-13-20(26)25-19)16-8-5-6-9-18(16)22;/h5-6,8-11H,2-4,7,13H2,1H3,(H,25,26);1H4
InChIKeyNTDMKQHEVYYPEF-UHFFFAOYSA-N
MW397.98 g/mol
LogP6.17
Rot. Bonds5

About 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane

5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane (PubChem CID 143211327) has the molecular formula C22H24ClN3S and a molecular weight of 397.98 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane.

Molecular Properties

Compound Name5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane
PubChem CID143211327
Molecular FormulaC22H24ClN3S
Molecular Weight397.98 g/mol
Exact Mass397.14
IUPAC Name5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane
SMILESC.CCCCCc1cc2c(cc1C#N)C(c1ccccc1Cl)=NCC(=S)N2
InChIInChI=1S/C21H20ClN3S.CH4/c1-2-3-4-7-14-11-19-17(10-15(14)12-23)21(24-13-20(26)25-19)16-8-5-6-9-18(16)22;/h5-6,8-11H,2-4,7,13H2,1H3,(H,25,26);1H4
InChIKeyNTDMKQHEVYYPEF-UHFFFAOYSA-N
XLogP6.17
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.98
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione
CID 135528118
8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 54136757
5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135493512
5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135423931
tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate
CID 68803179
2-pentyl-4-phenylbenzonitrile
CID 102014147
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
CID 158042359
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane?
The IUPAC name of 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane (CID 143211327) is 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane.
What is the SMILES notation for 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane?
The canonical SMILES for 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane is C.CCCCCc1cc2c(cc1C#N)C(c1ccccc1Cl)=NCC(=S)N2.
What is the InChIKey of 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane?
The InChIKey is NTDMKQHEVYYPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3S.CH4/c1-2-3-4-7-14-11-19-17(10-15(14)12-23)21(24-13-20(26)25-19)16-8-5-6-9-18(16)22;/h5-6,8-11H,2-4,7,13H2,1H3,(H,25,26);1H4.
What are the key properties of 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane?
5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane has a molecular weight of 397.98 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane is sourced from PubChem (CID 143211327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).