5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C20H21N3O2S2 — CID 53165257

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C20H21N3O2S2/c24-27(25,18-8-7-15-4-1-5-16(15)12-18)22-9-3-10-23-17(14-22)13-19(21-23)20-6-2-11-26-20/h2,6-8,11-13H,1,3-5,9-10,14H2
InChIKeyLFIOHJZUYGPGAW-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.69
Rot. Bonds3

About 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53165257) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53165257
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C20H21N3O2S2/c24-27(25,18-8-7-15-4-1-5-16(15)12-18)22-9-3-10-23-17(14-22)13-19(21-23)20-6-2-11-26-20/h2,6-8,11-13H,1,3-5,9-10,14H2
InChIKeyLFIOHJZUYGPGAW-UHFFFAOYSA-N
XLogP3.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53165257) is 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is O=S(=O)(c1ccc2c(c1)CCC2)N1CCCn2nc(-c3cccs3)cc2C1.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is LFIOHJZUYGPGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c24-27(25,18-8-7-15-4-1-5-16(15)12-18)22-9-3-10-23-17(14-22)13-19(21-23)20-6-2-11-26-20/h2,6-8,11-13H,1,3-5,9-10,14H2.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 399.54 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53165257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).