(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide

C29H29N3O4S — CID 66894963

About (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide

(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide (PubChem CID 66894963) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
• PubChem CID: 66894963
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
• SMILES: COc1cc(NCc2ccc(/C=C\C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(OC)c1OC
• InChI: InChI=1S/C29H29N3O4S/c1-34-25-16-22(17-26(35-2)29(25)36-3)31-18-20-8-6-19(7-9-20)10-13-28(33)32-24-15-21(11-12-23(24)30)27-5-4-14-37-27/h4-17,31H,18,30H2,1-3H3,(H,32,33)/b13-10-
• InChIKey: MNFDDTNSMSDHOM-RAXLEYEMSA-N
• XLogP: 6.29
• TPSA: 94.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide (CID 66894963) is (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide is COc1cc(NCc2ccc(/C=C\C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(OC)c1OC.

What is the InChIKey of (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?

The InChIKey is MNFDDTNSMSDHOM-RAXLEYEMSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-34-25-16-22(17-26(35-2)29(25)36-3)31-18-20-8-6-19(7-9-20)10-13-28(33)32-24-15-21(11-12-23(24)30)27-5-4-14-37-27/h4-17,31H,18,30H2,1-3H3,(H,32,33)/b13-10-.

What are the key properties of (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide?

(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 515.64 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 66894963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).