methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H30N2O6S — CID 43949978

About methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43949978) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 43949978
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C28H30N2O6S/c1-33-21-14-19(15-22(34-2)26(21)35-3)10-11-24(31)29-27-25(28(32)36-4)20-12-13-30(17-23(20)37-27)16-18-8-6-5-7-9-18/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,29,31)/b11-10+
• InChIKey: BHHJSSGREXADCH-ZHACJKMWSA-N
• XLogP: 4.77
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 43949978) is methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is BHHJSSGREXADCH-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-33-21-14-19(15-22(34-2)26(21)35-3)10-11-24(31)29-27-25(28(32)36-4)20-12-13-30(17-23(20)37-27)16-18-8-6-5-7-9-18/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,29,31)/b11-10+.

What are the key properties of methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43949978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).