1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H20N2S — CID 63992507

IUPAC1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccsc1C(C)N1CCNCc2ccccc21
InChIInChI=1S/C16H20N2S/c1-12-7-10-19-16(12)13(2)18-9-8-17-11-14-5-3-4-6-15(14)18/h3-7,10,13,17H,8-9,11H2,1-2H3
InChIKeySNKIUJRMDPJDAG-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.73
Rot. Bonds2

About 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63992507) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63992507
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccsc1C(C)N1CCNCc2ccccc21
InChIInChI=1S/C16H20N2S/c1-12-7-10-19-16(12)13(2)18-9-8-17-11-14-5-3-4-6-15(14)18/h3-7,10,13,17H,8-9,11H2,1-2H3
InChIKeySNKIUJRMDPJDAG-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63992507) is 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1ccsc1C(C)N1CCNCc2ccccc21.
What is the InChIKey of 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is SNKIUJRMDPJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12-7-10-19-16(12)13(2)18-9-8-17-11-14-5-3-4-6-15(14)18/h3-7,10,13,17H,8-9,11H2,1-2H3.
What are the key properties of 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 272.42 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylthiophen-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63992507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).