3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H18N2S — CID 79906498

IUPAC3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(Cc2ccsc2)c2ccccc2CN1
InChIInChI=1S/C15H18N2S/c1-12-9-17(10-13-6-7-18-11-13)15-5-3-2-4-14(15)8-16-12/h2-7,11-12,16H,8-10H2,1H3
InChIKeyCYCSWNYCXUYOCG-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.25
Rot. Bonds2

About 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79906498) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79906498
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(Cc2ccsc2)c2ccccc2CN1
InChIInChI=1S/C15H18N2S/c1-12-9-17(10-13-6-7-18-11-13)15-5-3-2-4-14(15)8-16-12/h2-7,11-12,16H,8-10H2,1H3
InChIKeyCYCSWNYCXUYOCG-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79906498) is 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(Cc2ccsc2)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is CYCSWNYCXUYOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-12-9-17(10-13-6-7-18-11-13)15-5-3-2-4-14(15)8-16-12/h2-7,11-12,16H,8-10H2,1H3.
What are the key properties of 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 258.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79906498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).