5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile

C21H18ClN3OS — CID 143211321

IUPAC5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile
SMILESCOc1cc2c(cc1C#N)C(c1ccccc1Cl)=NC(=C(C)C)C(SC)=N2
InChIInChI=1S/C21H18ClN3OS/c1-12(2)19-21(27-4)24-17-10-18(26-3)13(11-23)9-15(17)20(25-19)14-7-5-6-8-16(14)22/h5-10H,1-4H3
InChIKeyIZAQOYSHULBLOI-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.76
Rot. Bonds2

About 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile

5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile (PubChem CID 143211321) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile
PubChem CID143211321
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile
SMILESCOc1cc2c(cc1C#N)C(c1ccccc1Cl)=NC(=C(C)C)C(SC)=N2
InChIInChI=1S/C21H18ClN3OS/c1-12(2)19-21(27-4)24-17-10-18(26-3)13(11-23)9-15(17)20(25-19)14-7-5-6-8-16(14)22/h5-10H,1-4H3
InChIKeyIZAQOYSHULBLOI-UHFFFAOYSA-N
XLogP5.76
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile (CID 143211321) is 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile is COc1cc2c(cc1C#N)C(c1ccccc1Cl)=NC(=C(C)C)C(SC)=N2.
What is the InChIKey of 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is IZAQOYSHULBLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-12(2)19-21(27-4)24-17-10-18(26-3)13(11-23)9-15(17)20(25-19)14-7-5-6-8-16(14)22/h5-10H,1-4H3.
What are the key properties of 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile?
5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 395.92 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-8-methoxy-2-methylsulfanyl-3-propan-2-ylidene-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 143211321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).