(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone

C15H16N2OS — CID 91911941

IUPAC(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone
SMILESCN1CCCN(C(=O)c2ccsc2)c2ccccc21
InChIInChI=1S/C15H16N2OS/c1-16-8-4-9-17(14-6-3-2-5-13(14)16)15(18)12-7-10-19-11-12/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeyMACQBUBGIXMHHI-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.23
Rot. Bonds1

About (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone

(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone (PubChem CID 91911941) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone
PubChem CID91911941
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone
SMILESCN1CCCN(C(=O)c2ccsc2)c2ccccc21
InChIInChI=1S/C15H16N2OS/c1-16-8-4-9-17(14-6-3-2-5-13(14)16)15(18)12-7-10-19-11-12/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeyMACQBUBGIXMHHI-UHFFFAOYSA-N
XLogP3.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone?
The IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone (CID 91911941) is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone is CN1CCCN(C(=O)c2ccsc2)c2ccccc21.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone?
The InChIKey is MACQBUBGIXMHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-16-8-4-9-17(14-6-3-2-5-13(14)16)15(18)12-7-10-19-11-12/h2-3,5-7,10-11H,4,8-9H2,1H3.
What are the key properties of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone?
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone has a molecular weight of 272.37 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 91911941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).