1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride

C15H19ClN2O2S2 — CID 119975212

IUPAC1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCNCc3ccccc32)c(C)s1.Cl
InChIInChI=1S/C15H18N2O2S2.ClH/c1-11-9-15(12(2)20-11)21(18,19)17-8-7-16-10-13-5-3-4-6-14(13)17;/h3-6,9,16H,7-8,10H2,1-2H3;1H
InChIKeyHJAOYEUOQNXFGB-UHFFFAOYSA-N
MW358.92 g/mol
LogP3.09
Rot. Bonds2

About 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride

1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride (PubChem CID 119975212) has the molecular formula C15H19ClN2O2S2 and a molecular weight of 358.92 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
PubChem CID119975212
Molecular FormulaC15H19ClN2O2S2
Molecular Weight358.92 g/mol
Exact Mass358.06
IUPAC Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCNCc3ccccc32)c(C)s1.Cl
InChIInChI=1S/C15H18N2O2S2.ClH/c1-11-9-15(12(2)20-11)21(18,19)17-8-7-16-10-13-5-3-4-6-14(13)17;/h3-6,9,16H,7-8,10H2,1-2H3;1H
InChIKeyHJAOYEUOQNXFGB-UHFFFAOYSA-N
XLogP3.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride (CID 119975212) is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride is Cc1cc(S(=O)(=O)N2CCNCc3ccccc32)c(C)s1.Cl.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The InChIKey is HJAOYEUOQNXFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2.ClH/c1-11-9-15(12(2)20-11)21(18,19)17-8-7-16-10-13-5-3-4-6-14(13)17;/h3-6,9,16H,7-8,10H2,1-2H3;1H.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 358.92 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 119975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).