2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide

C32H37N3O5S — CID 19055723

IUPAC2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2cccs2)cc(OC)c1OC
InChIInChI=1S/C32H37N3O5S/c1-32(2)17-23-29(25(36)18-32)30(20-15-26(38-3)31(40-5)27(16-20)39-4)35(24-11-7-6-10-22(24)34-23)19-28(37)33-13-12-21-9-8-14-41-21/h6-11,14-16,30,34H,12-13,17-19H2,1-5H3,(H,33,37)
InChIKeyBGFXHTNGXIQWHY-UHFFFAOYSA-N
MW575.73 g/mol
LogP5.75
Rot. Bonds9

About 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 19055723) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID19055723
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC Name2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2cccs2)cc(OC)c1OC
InChIInChI=1S/C32H37N3O5S/c1-32(2)17-23-29(25(36)18-32)30(20-15-26(38-3)31(40-5)27(16-20)39-4)35(24-11-7-6-10-22(24)34-23)19-28(37)33-13-12-21-9-8-14-41-21/h6-11,14-16,30,34H,12-13,17-19H2,1-5H3,(H,33,37)
InChIKeyBGFXHTNGXIQWHY-UHFFFAOYSA-N
XLogP5.75
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 19055723) is 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2cccs2)cc(OC)c1OC.
What is the InChIKey of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is BGFXHTNGXIQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-32(2)17-23-29(25(36)18-32)30(20-15-26(38-3)31(40-5)27(16-20)39-4)35(24-11-7-6-10-22(24)34-23)19-28(37)33-13-12-21-9-8-14-41-21/h6-11,14-16,30,34H,12-13,17-19H2,1-5H3,(H,33,37).
What are the key properties of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 575.73 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 19055723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).