(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C26H29N5O4S — CID 6291248

About (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 6291248) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 6291248
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H29N5O4S/c1-5-14-31-23(16-27-24(32)13-11-19-10-12-21(34-3)22(15-19)35-4)29-30-26(31)36-17-25(33)28-20-9-7-6-8-18(20)2/h5-13,15H,1,14,16-17H2,2-4H3,(H,27,32)(H,28,33)/b13-11+
• InChIKey: ZHXBRWLETIDAPW-ACCUITESSA-N
• XLogP: 3.85
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 6291248) is (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The InChIKey is ZHXBRWLETIDAPW-ACCUITESSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-5-14-31-23(16-27-24(32)13-11-19-10-12-21(34-3)22(15-19)35-4)29-30-26(31)36-17-25(33)28-20-9-7-6-8-18(20)2/h5-13,15H,1,14,16-17H2,2-4H3,(H,27,32)(H,28,33)/b13-11+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 507.62 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 6291248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).