3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H24N2S — CID 79907403

IUPAC3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCc2cccs2)c2ccccc2CN1
InChIInChI=1S/C18H24N2S/c1-2-6-16-14-20(11-10-17-8-5-12-21-17)18-9-4-3-7-15(18)13-19-16/h3-5,7-9,12,16,19H,2,6,10-11,13-14H2,1H3
InChIKeyJQDYXVAYTCDMGP-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.07
Rot. Bonds5

About 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907403) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907403
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCc2cccs2)c2ccccc2CN1
InChIInChI=1S/C18H24N2S/c1-2-6-16-14-20(11-10-17-8-5-12-21-17)18-9-4-3-7-15(18)13-19-16/h3-5,7-9,12,16,19H,2,6,10-11,13-14H2,1H3
InChIKeyJQDYXVAYTCDMGP-UHFFFAOYSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907403) is 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(CCc2cccs2)c2ccccc2CN1.
What is the InChIKey of 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JQDYXVAYTCDMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-2-6-16-14-20(11-10-17-8-5-12-21-17)18-9-4-3-7-15(18)13-19-16/h3-5,7-9,12,16,19H,2,6,10-11,13-14H2,1H3.
What are the key properties of 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 300.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).