2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

C43H36N6O7S2 — CID 165437368

About 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide

2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 165437368) has the molecular formula C43H36N6O7S2 and a molecular weight of 812.93 g/mol. Its IUPAC name is 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 165437368
• Molecular Formula: C43H36N6O7S2
• Molecular Weight: 812.93 g/mol
• Exact Mass: 812.21
• IUPAC Name: 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nnc(-c4cc(-c5ccc(S(N)(=O)=O)cc5)nc5ccccc45)n3-c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C43H36N6O7S2/c1-54-38-23-27(24-39(55-2)41(38)56-3)13-22-37(50)29-14-18-30(19-15-29)45-40(51)26-57-43-48-47-42(49(43)31-9-5-4-6-10-31)34-25-36(46-35-12-8-7-11-33(34)35)28-16-20-32(21-17-28)58(44,52)53/h4-25H,26H2,1-3H3,(H,45,51)(H2,44,52,53)/b22-13+
• InChIKey: VRHGBPMCAOMBTM-LPYMAVHISA-N
• XLogP: 7.45
• TPSA: 177.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The IUPAC name of 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 165437368) is 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nnc(-c4cc(-c5ccc(S(N)(=O)=O)cc5)nc5ccccc45)n3-c3ccccc3)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

The InChIKey is VRHGBPMCAOMBTM-LPYMAVHISA-N. The full InChI is InChI=1S/C43H36N6O7S2/c1-54-38-23-27(24-39(55-2)41(38)56-3)13-22-37(50)29-14-18-30(19-15-29)45-40(51)26-57-43-48-47-42(49(43)31-9-5-4-6-10-31)34-25-36(46-35-12-8-7-11-33(34)35)28-16-20-32(21-17-28)58(44,52)53/h4-25H,26H2,1-3H3,(H,45,51)(H2,44,52,53)/b22-13+.

What are the key properties of 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide?

2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 812.93 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-phenyl-5-[2-(4-sulfamoylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 165437368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).