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

C40H34Cl2N4O5S2 — CID 19322522

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19322522) has the molecular formula C40H34Cl2N4O5S2 and a molecular weight of 785.78 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19322522
• Molecular Formula: C40H34Cl2N4O5S2
• Molecular Weight: 785.78 g/mol
• Exact Mass: 784.13
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C40H34Cl2N4O5S2/c1-51-40(50)35-30-18-19-46(22-25-10-4-2-5-11-25)23-33(30)53-39(35)45-34(47)24-52-29-16-9-15-28(21-29)43-38(49)32(20-27-14-8-17-31(41)36(27)42)44-37(48)26-12-6-3-7-13-26/h2-17,20-21H,18-19,22-24H2,1H3,(H,43,49)(H,44,48)(H,45,47)/b32-20+
• InChIKey: GNWCJNCGLDHAPN-UZWMFBFFSA-N
• XLogP: 8.54
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.78
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
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 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19322522) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is GNWCJNCGLDHAPN-UZWMFBFFSA-N. The full InChI is InChI=1S/C40H34Cl2N4O5S2/c1-51-40(50)35-30-18-19-46(22-25-10-4-2-5-11-25)23-33(30)53-39(35)45-34(47)24-52-29-16-9-15-28(21-29)43-38(49)32(20-27-14-8-17-31(41)36(27)42)44-37(48)26-12-6-3-7-13-26/h2-17,20-21H,18-19,22-24H2,1H3,(H,43,49)(H,44,48)(H,45,47)/b32-20+.

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 785.78 g/mol, XLogP of 8.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19322522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).