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

C33H34N4O7S — CID 155814176

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

2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 155814176) has the molecular formula C33H34N4O7S and a molecular weight of 630.72 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-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-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 155814176
• Molecular Formula: C33H34N4O7S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.21
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H34N4O7S/c1-7-16-37-32(23-11-15-26(40-2)27(19-23)41-3)35-36-33(37)45-20-30(39)34-24-12-9-22(10-13-24)25(38)14-8-21-17-28(42-4)31(44-6)29(18-21)43-5/h7-15,17-19H,1,16,20H2,2-6H3,(H,34,39)/b14-8+
• InChIKey: QAYNUVYFTNMSLC-RIYZIHGNSA-N
• XLogP: 5.80
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-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-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 155814176) is 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-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-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-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-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)nnc1-c1ccc(OC)c(OC)c1.

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

The InChIKey is QAYNUVYFTNMSLC-RIYZIHGNSA-N. The full InChI is InChI=1S/C33H34N4O7S/c1-7-16-37-32(23-11-15-26(40-2)27(19-23)41-3)35-36-33(37)45-20-30(39)34-24-12-9-22(10-13-24)25(38)14-8-21-17-28(42-4)31(44-6)29(18-21)43-5/h7-15,17-19H,1,16,20H2,2-6H3,(H,34,39)/b14-8+.

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

2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-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 630.72 g/mol, XLogP of 5.80, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-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 155814176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).