2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C46H48ClN7O5SSi — CID 90365121

About 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 90365121) has the molecular formula C46H48ClN7O5SSi and a molecular weight of 874.54 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 90365121
• Molecular Formula: C46H48ClN7O5SSi
• Molecular Weight: 874.54 g/mol
• Exact Mass: 873.29
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)NCc3cccc(C4CCN(C(=O)c5cccc6sc([Si](C)(C)O)cc56)CC4)c3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C46H48ClN7O5SSi/c1-5-48-41(55)25-38-45-52-51-28(2)54(45)39-17-16-34(23-37(39)44(50-38)31-12-14-33(47)15-13-31)59-27-42(56)49-26-29-8-6-9-32(22-29)30-18-20-53(21-19-30)46(57)35-10-7-11-40-36(35)24-43(60-40)61(3,4)58/h6-17,22-24,30,38,58H,5,18-21,25-27H2,1-4H3,(H,48,55)(H,49,56)/t38-/m0/s1
• InChIKey: ZDIVFCCUUMEQJV-LHEWISCISA-N
• XLogP: 6.98
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.54
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 90365121) is 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)NCc3cccc(C4CCN(C(=O)c5cccc6sc([Si](C)(C)O)cc56)CC4)c3)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is ZDIVFCCUUMEQJV-LHEWISCISA-N. The full InChI is InChI=1S/C46H48ClN7O5SSi/c1-5-48-41(55)25-38-45-52-51-28(2)54(45)39-17-16-34(23-37(39)44(50-38)31-12-14-33(47)15-13-31)59-27-42(56)49-26-29-8-6-9-32(22-29)30-18-20-53(21-19-30)46(57)35-10-7-11-40-36(35)24-43(60-40)61(3,4)58/h6-17,22-24,30,38,58H,5,18-21,25-27H2,1-4H3,(H,48,55)(H,49,56)/t38-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 874.54 g/mol, XLogP of 6.98, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[hydroxy(dimethyl)silyl]-1-benzothiophene-4-carbonyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 90365121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).