4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C32H38N8O4S2Si — CID 150912087

About 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 150912087) has the molecular formula C32H38N8O4S2Si and a molecular weight of 690.93 g/mol. Its IUPAC name is 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 150912087
• Molecular Formula: C32H38N8O4S2Si
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.22
• IUPAC Name: 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: CN(C)c1cccc(C(c2nc3c(s2)c2cnn(Cc4ccn(COCC[Si](C)(C)C)n4)c(=O)c2n3C)S(=O)(=O)c2ccccc2)n1
• InChI: InChI=1S/C32H38N8O4S2Si/c1-37(2)26-14-10-13-25(34-26)29(46(42,43)23-11-8-7-9-12-23)31-35-30-28(45-31)24-19-33-40(32(41)27(24)38(30)3)20-22-15-16-39(36-22)21-44-17-18-47(4,5)6/h7-16,19,29H,17-18,20-21H2,1-6H3
• InChIKey: LCEXYSFRDNNVPD-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 130.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 150912087) is 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CN(C)c1cccc(C(c2nc3c(s2)c2cnn(Cc4ccn(COCC[Si](C)(C)C)n4)c(=O)c2n3C)S(=O)(=O)c2ccccc2)n1.

What is the InChIKey of 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is LCEXYSFRDNNVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4S2Si/c1-37(2)26-14-10-13-25(34-26)29(46(42,43)23-11-8-7-9-12-23)31-35-30-28(45-31)24-19-33-40(32(41)27(24)38(30)3)20-22-15-16-39(36-22)21-44-17-18-47(4,5)6/h7-16,19,29H,17-18,20-21H2,1-6H3.

What are the key properties of 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 690.93 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl-[6-(dimethylamino)-2-pyridinyl]methyl]-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 150912087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).