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

C45H46N4O7S2 — CID 19051432

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

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19051432) has the molecular formula C45H46N4O7S2 and a molecular weight of 819.02 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19051432
• Molecular Formula: C45H46N4O7S2
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.28
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C45H46N4O7S2/c1-5-38(43(52)48-44-40(45(53)56-6-2)34-22-23-49(28-39(34)58-44)27-29-14-9-7-10-15-29)57-33-19-13-18-32(26-33)46-42(51)35(47-41(50)31-16-11-8-12-17-31)24-30-20-21-36(54-3)37(25-30)55-4/h7-21,24-26,38H,5-6,22-23,27-28H2,1-4H3,(H,46,51)(H,47,50)(H,48,52)/b35-24+
• InChIKey: FCCGKWUNCBJCLP-JWHWKPFMSA-N
• XLogP: 8.42
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
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 ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19051432) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)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 ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is FCCGKWUNCBJCLP-JWHWKPFMSA-N. The full InChI is InChI=1S/C45H46N4O7S2/c1-5-38(43(52)48-44-40(45(53)56-6-2)34-22-23-49(28-39(34)58-44)27-29-14-9-7-10-15-29)57-33-19-13-18-32(26-33)46-42(51)35(47-41(50)31-16-11-8-12-17-31)24-30-20-21-36(54-3)37(25-30)55-4/h7-21,24-26,38H,5-6,22-23,27-28H2,1-4H3,(H,46,51)(H,47,50)(H,48,52)/b35-24+.

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

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 819.02 g/mol, XLogP of 8.42, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19051432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).