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

C14H14N2S — CID 22414375

IUPAC2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine
SMILESCC1=NC(c2ccsc2)Cc2ccccc2N1
InChIInChI=1S/C14H14N2S/c1-10-15-13-5-3-2-4-11(13)8-14(16-10)12-6-7-17-9-12/h2-7,9,14H,8H2,1H3,(H,15,16)
InChIKeyNTGPXBKTGQQRBU-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.88
Rot. Bonds1

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

2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine (PubChem CID 22414375) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine
PubChem CID22414375
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine
SMILESCC1=NC(c2ccsc2)Cc2ccccc2N1
InChIInChI=1S/C14H14N2S/c1-10-15-13-5-3-2-4-11(13)8-14(16-10)12-6-7-17-9-12/h2-7,9,14H,8H2,1H3,(H,15,16)
InChIKeyNTGPXBKTGQQRBU-UHFFFAOYSA-N
XLogP3.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine?
The IUPAC name of 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine (CID 22414375) is 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine.
What is the SMILES notation for 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine?
The canonical SMILES for 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine is CC1=NC(c2ccsc2)Cc2ccccc2N1.
What is the InChIKey of 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine?
The InChIKey is NTGPXBKTGQQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-10-15-13-5-3-2-4-11(13)8-14(16-10)12-6-7-17-9-12/h2-7,9,14H,8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine?
2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine has a molecular weight of 242.35 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-thiophen-3-yl-4,5-dihydro-1H-1,3-benzodiazepine is sourced from PubChem (CID 22414375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).