3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride

C20H19ClN2S — CID 22414409

IUPAC3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride
SMILESCN1C(c2ccccc2)=Nc2ccccc2CC1c1ccsc1.Cl
InChIInChI=1S/C20H18N2S.ClH/c1-22-19(17-11-12-23-14-17)13-16-9-5-6-10-18(16)21-20(22)15-7-3-2-4-8-15;/h2-12,14,19H,13H2,1H3;1H
InChIKeyCHUCTMWNSOYSRS-UHFFFAOYSA-N
MW354.91 g/mol
LogP5.48
Rot. Bonds2

About 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride

3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride (PubChem CID 22414409) has the molecular formula C20H19ClN2S and a molecular weight of 354.91 g/mol. Its IUPAC name is 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride
PubChem CID22414409
Molecular FormulaC20H19ClN2S
Molecular Weight354.91 g/mol
Exact Mass354.10
IUPAC Name3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride
SMILESCN1C(c2ccccc2)=Nc2ccccc2CC1c1ccsc1.Cl
InChIInChI=1S/C20H18N2S.ClH/c1-22-19(17-11-12-23-14-17)13-16-9-5-6-10-18(16)21-20(22)15-7-3-2-4-8-15;/h2-12,14,19H,13H2,1H3;1H
InChIKeyCHUCTMWNSOYSRS-UHFFFAOYSA-N
XLogP5.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.91
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride?
The IUPAC name of 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride (CID 22414409) is 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride.
What is the SMILES notation for 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride?
The canonical SMILES for 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride is CN1C(c2ccccc2)=Nc2ccccc2CC1c1ccsc1.Cl.
What is the InChIKey of 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride?
The InChIKey is CHUCTMWNSOYSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2S.ClH/c1-22-19(17-11-12-23-14-17)13-16-9-5-6-10-18(16)21-20(22)15-7-3-2-4-8-15;/h2-12,14,19H,13H2,1H3;1H.
What are the key properties of 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride?
3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride has a molecular weight of 354.91 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-4-thiophen-3-yl-4,5-dihydro-1,3-benzodiazepine;hydrochloride is sourced from PubChem (CID 22414409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).