(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide

C26H25ClN2O4S — CID 33303684

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide (PubChem CID 33303684) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide
• PubChem CID: 33303684
• Molecular Formula: C26H25ClN2O4S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.12
• IUPAC Name: (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc(Cl)c1OC
• InChI: InChI=1S/C26H25ClN2O4S/c1-16-19(26(31)29-11-9-23-18(15-29)10-12-34-23)5-4-6-21(16)28-24(30)8-7-17-13-20(27)25(33-3)22(14-17)32-2/h4-8,10,12-14H,9,11,15H2,1-3H3,(H,28,30)/b8-7+
• InChIKey: UCICONZJDVWYOO-BQYQJAHWSA-N
• XLogP: 5.58
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide (CID 33303684) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide?

The InChIKey is UCICONZJDVWYOO-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-16-19(26(31)29-11-9-23-18(15-29)10-12-34-23)5-4-6-21(16)28-24(30)8-7-17-13-20(27)25(33-3)22(14-17)32-2/h4-8,10,12-14H,9,11,15H2,1-3H3,(H,28,30)/b8-7+.

What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide?

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide has a molecular weight of 497.02 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 33303684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).