cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone

C18H18N2O2S — CID 91924216

IUPACcyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
SMILESO=C(c1cccs1)N1CCCN(C(=O)C2CC2)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c21-17(13-8-9-13)19-10-4-11-20(15-6-2-1-5-14(15)19)18(22)16-7-3-12-23-16/h1-3,5-7,12-13H,4,8-11H2
InChIKeyWXHVQCGXVSRSDE-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.54
Rot. Bonds2

About cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone

cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone (PubChem CID 91924216) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
PubChem CID91924216
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Namecyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
SMILESO=C(c1cccs1)N1CCCN(C(=O)C2CC2)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c21-17(13-8-9-13)19-10-4-11-20(15-6-2-1-5-14(15)19)18(22)16-7-3-12-23-16/h1-3,5-7,12-13H,4,8-11H2
InChIKeyWXHVQCGXVSRSDE-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
The IUPAC name of cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone (CID 91924216) is cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone is O=C(c1cccs1)N1CCCN(C(=O)C2CC2)c2ccccc21.
What is the InChIKey of cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
The InChIKey is WXHVQCGXVSRSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17(13-8-9-13)19-10-4-11-20(15-6-2-1-5-14(15)19)18(22)16-7-3-12-23-16/h1-3,5-7,12-13H,4,8-11H2.
What are the key properties of cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone has a molecular weight of 326.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 91924216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).