5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C17H16N2OS — CID 135412795

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IUPAC5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKeyAIZFEOPQVZBNGH-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.42
Rot. Bonds1

About 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 135412795) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID135412795
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKeyAIZFEOPQVZBNGH-UHFFFAOYSA-N
XLogP3.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

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Related Compounds

7-Methyl-5-thiophen-2-yl-1,3-dihydro-thieno[2,3-e][1,4]diazepin-2-one
CID 135449488
5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173757
6,7-Dimethyl-1-(2-oxo-2-piperidin-1-yl-ethyl)-5-p-tolyl-1,3-dihydro-thieno[2,3-e][1,4]diazepin-2-one
CID 3170568
5-Thiophen-2-yl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one
CID 135450662
2H-Thieno(2,3-e)(1,4)diazepin-2-one, 1,3-dihydro-7-ethyl-5-(o-fluorophenyl)-
CID 135720344
2H-Thieno(2,3-e)(1,4)-diazepin-2-one, 1,3-dihydro-7-ethyl-5-phenyl-
CID 135542321
6,7-Dimethyl-1-(2-oxo-2-piperidin-1-yl-ethyl)-5-o-tolyl-1,3-dihydro-thieno[2,3-e][1,4]diazepin-2-one
CID 3170570
7-Ethyl-5-thiophen-2-yl-1,3-dihydro-thieno[2,3-e][1,4]diazepin-2-one
CID 135450648
5-(3-Chlorophenyl)-1,3,6,7,8,9-hexahydro-2H-[1]benzothieno[2,3-e]-1,4-diazepin-2-one
CID 136027077
2H-Thieno(2,3-e)(1,4)diazepin-2-one, 1,3-dihydro-7-ethyl-5-(o-fluorophenyl)-1-methyl-, hydrochloride
CID 3039351
6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 862723
7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 862732

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 135412795) is 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is AIZFEOPQVZBNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20).
What are the key properties of 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 296.39 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 135412795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).