(E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C29H29N3O3S — CID 6058396

About (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 6058396) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
• PubChem CID: 6058396
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
• SMILES: COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5sccc5C)cc24)CCCC3)cc1OC
• InChI: InChI=1S/C29H29N3O3S/c1-18-14-15-36-27(18)12-13-28(33)30-19-8-10-24-22(16-19)29(21-6-4-5-7-23(21)32-24)31-20-9-11-25(34-2)26(17-20)35-3/h8-17H,4-7H2,1-3H3,(H,30,33)(H,31,32)/b13-12+
• InChIKey: ICKOCZXJBPOJBD-OUKQBFOZSA-N
• XLogP: 6.90
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 6058396) is (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is COc1ccc(Nc2c3c(nc4ccc(NC(=O)/C=C/c5sccc5C)cc24)CCCC3)cc1OC.

What is the InChIKey of (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?

The InChIKey is ICKOCZXJBPOJBD-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-18-14-15-36-27(18)12-13-28(33)30-19-8-10-24-22(16-19)29(21-6-4-5-7-23(21)32-24)31-20-9-11-25(34-2)26(17-20)35-3/h8-17H,4-7H2,1-3H3,(H,30,33)(H,31,32)/b13-12+.

What are the key properties of (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?

(E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 499.64 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6058396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).