2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide

C32H32ClN5O2SSi — CID 137331057

About 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide (PubChem CID 137331057) has the molecular formula C32H32ClN5O2SSi and a molecular weight of 614.25 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide
• PubChem CID: 137331057
• Molecular Formula: C32H32ClN5O2SSi
• Molecular Weight: 614.25 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCc1ccc3c([SiH](C)C)csc3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C32H32ClN5O2SSi/c1-19-36-37-32-26(17-30(39)34-14-13-20-5-11-24-28(15-20)41-18-29(24)42(3)4)35-31(21-6-8-22(33)9-7-21)25-16-23(40-2)10-12-27(25)38(19)32/h5-12,15-16,18,26,42H,13-14,17H2,1-4H3,(H,34,39)
• InChIKey: GITKLKCHUBMJFB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.25
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide?

The IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide (CID 137331057) is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide?

The canonical SMILES for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCc1ccc3c([SiH](C)C)csc3c1)c1nnc(C)n1-2.

What is the InChIKey of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide?

The InChIKey is GITKLKCHUBMJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2SSi/c1-19-36-37-32-26(17-30(39)34-14-13-20-5-11-24-28(15-20)41-18-29(24)42(3)4)35-31(21-6-8-22(33)9-7-21)25-16-23(40-2)10-12-27(25)38(19)32/h5-12,15-16,18,26,42H,13-14,17H2,1-4H3,(H,34,39).

What are the key properties of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide?

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide has a molecular weight of 614.25 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide is sourced from PubChem (CID 137331057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).