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

C14H16N2O2S2 — CID 91911937

IUPAC1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(=O)(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C14H16N2O2S2/c1-15-9-5-10-16(13-7-3-2-6-12(13)15)20(17,18)14-8-4-11-19-14/h2-4,6-8,11H,5,9-10H2,1H3
InChIKeyJCNNQKFQGBIQAM-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.78
Rot. Bonds2

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

1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 91911937) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID91911937
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(=O)(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C14H16N2O2S2/c1-15-9-5-10-16(13-7-3-2-6-12(13)15)20(17,18)14-8-4-11-19-14/h2-4,6-8,11H,5,9-10H2,1H3
InChIKeyJCNNQKFQGBIQAM-UHFFFAOYSA-N
XLogP2.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 91911937) is 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is CN1CCCN(S(=O)(=O)c2cccs2)c2ccccc21.
What is the InChIKey of 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is JCNNQKFQGBIQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-15-9-5-10-16(13-7-3-2-6-12(13)15)20(17,18)14-8-4-11-19-14/h2-4,6-8,11H,5,9-10H2,1H3.
What are the key properties of 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 308.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-thiophen-2-ylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 91911937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).