ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C41H35Cl2N3O5S2 — CID 19322591

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19322591) has the molecular formula C41H35Cl2N3O5S2 and a molecular weight of 784.79 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19322591
• Molecular Formula: C41H35Cl2N3O5S2
• Molecular Weight: 784.79 g/mol
• Exact Mass: 783.14
• IUPAC Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C41H35Cl2N3O5S2/c1-2-51-41(50)34-30-20-9-10-22-33(30)53-40(34)46-39(49)36(25-13-5-3-6-14-25)52-29-19-12-18-28(24-29)44-38(48)32(23-27-17-11-21-31(42)35(27)43)45-37(47)26-15-7-4-8-16-26/h3-8,11-19,21,23-24,36H,2,9-10,20,22H2,1H3,(H,44,48)(H,45,47)(H,46,49)/b32-23+
• InChIKey: ZOQDAWGONLSLKQ-AWSUPERCSA-N
• XLogP: 9.99
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.79
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19322591) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZOQDAWGONLSLKQ-AWSUPERCSA-N. The full InChI is InChI=1S/C41H35Cl2N3O5S2/c1-2-51-41(50)34-30-20-9-10-22-33(30)53-40(34)46-39(49)36(25-13-5-3-6-14-25)52-29-19-12-18-28(24-29)44-38(48)32(23-27-17-11-21-31(42)35(27)43)45-37(47)26-15-7-4-8-16-26/h3-8,11-19,21,23-24,36H,2,9-10,20,22H2,1H3,(H,44,48)(H,45,47)(H,46,49)/b32-23+.

What are the key properties of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 784.79 g/mol, XLogP of 9.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).