6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H24N2O2S — CID 4751194

IUPAC6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccccc1C1Nc2ccccc2NC2=CC(c3cccs3)CC(=O)C21
InChIInChI=1S/C25H24N2O2S/c1-2-29-22-11-6-3-8-17(22)25-24-20(26-18-9-4-5-10-19(18)27-25)14-16(15-21(24)28)23-12-7-13-30-23/h3-14,16,24-27H,2,15H2,1H3
InChIKeyAPQXMFFSNIKKHG-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.98
Rot. Bonds4

About 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4751194) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4751194
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccccc1C1Nc2ccccc2NC2=CC(c3cccs3)CC(=O)C21
InChIInChI=1S/C25H24N2O2S/c1-2-29-22-11-6-3-8-17(22)25-24-20(26-18-9-4-5-10-19(18)27-25)14-16(15-21(24)28)23-12-7-13-30-23/h3-14,16,24-27H,2,15H2,1H3
InChIKeyAPQXMFFSNIKKHG-UHFFFAOYSA-N
XLogP5.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057227
9-(4-ethoxy-3-methoxyphenyl)-6-(2-fluorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057223
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5222718
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3675847

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4751194) is 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccccc1C1Nc2ccccc2NC2=CC(c3cccs3)CC(=O)C21.
What is the InChIKey of 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is APQXMFFSNIKKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-29-22-11-6-3-8-17(22)25-24-20(26-18-9-4-5-10-19(18)27-25)14-16(15-21(24)28)23-12-7-13-30-23/h3-14,16,24-27H,2,15H2,1H3.
What are the key properties of 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 416.55 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4751194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).