4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine

C13H12N2S — CID 22414412

IUPAC4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine
SMILESC1=NC(c2cccs2)Cc2ccccc2N1
InChIInChI=1S/C13H12N2S/c1-2-5-11-10(4-1)8-12(15-9-14-11)13-6-3-7-16-13/h1-7,9,12H,8H2,(H,14,15)
InChIKeyOMVMVEIBIXNDRD-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.49
Rot. Bonds1

About 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine

4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine (PubChem CID 22414412) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine.

Molecular Properties

Compound Name4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine
PubChem CID22414412
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine
SMILESC1=NC(c2cccs2)Cc2ccccc2N1
InChIInChI=1S/C13H12N2S/c1-2-5-11-10(4-1)8-12(15-9-14-11)13-6-3-7-16-13/h1-7,9,12H,8H2,(H,14,15)
InChIKeyOMVMVEIBIXNDRD-UHFFFAOYSA-N
XLogP3.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine?
The IUPAC name of 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine (CID 22414412) is 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine.
What is the SMILES notation for 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine?
The canonical SMILES for 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine is C1=NC(c2cccs2)Cc2ccccc2N1.
What is the InChIKey of 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine?
The InChIKey is OMVMVEIBIXNDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-2-5-11-10(4-1)8-12(15-9-14-11)13-6-3-7-16-13/h1-7,9,12H,8H2,(H,14,15).
What are the key properties of 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine?
4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine has a molecular weight of 228.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-4,5-dihydro-1H-1,3-benzodiazepine is sourced from PubChem (CID 22414412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).