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

C43H42N4O7S2 — CID 19054731

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19054731) has the molecular formula C43H42N4O7S2 and a molecular weight of 790.96 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19054731
• Molecular Formula: C43H42N4O7S2
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.25
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C43H42N4O7S2/c1-4-36(41(51)46-42-38(43(52)54-3)33-20-21-47(26-37(33)56-42)25-27-12-7-5-8-13-27)55-32-17-11-16-30(23-32)44-40(50)34(45-39(49)28-14-9-6-10-15-28)22-29-18-19-31(48)24-35(29)53-2/h5-19,22-24,36,48H,4,20-21,25-26H2,1-3H3,(H,44,50)(H,45,49)(H,46,51)/b34-22+
• InChIKey: VUVDHMACQJNXGO-PPOKSSTKSA-N
• XLogP: 7.73
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19054731) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2.

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

The InChIKey is VUVDHMACQJNXGO-PPOKSSTKSA-N. The full InChI is InChI=1S/C43H42N4O7S2/c1-4-36(41(51)46-42-38(43(52)54-3)33-20-21-47(26-37(33)56-42)25-27-12-7-5-8-13-27)55-32-17-11-16-30(23-32)44-40(50)34(45-39(49)28-14-9-6-10-15-28)22-29-18-19-31(48)24-35(29)53-2/h5-19,22-24,36,48H,4,20-21,25-26H2,1-3H3,(H,44,50)(H,45,49)(H,46,51)/b34-22+.

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 790.96 g/mol, XLogP of 7.73, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19054731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).