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

C47H49N3O6S2 — CID 19052123

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

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19052123) has the molecular formula C47H49N3O6S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19052123
• Molecular Formula: C47H49N3O6S2
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.31
• IUPAC Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C47H49N3O6S2/c1-6-55-38-24-15-14-21-32(38)27-37(49-42(51)31-19-12-9-13-20-31)43(52)48-34-22-16-23-35(29-34)57-41(30-17-10-8-11-18-30)44(53)50-45-40(46(54)56-7-2)36-26-25-33(47(3,4)5)28-39(36)58-45/h8-24,27,29,33,41H,6-7,25-26,28H2,1-5H3,(H,48,52)(H,49,51)(H,50,53)/b37-27+
• InChIKey: COIROHVRMMGABE-NXEFEZKASA-N
• XLogP: 10.36
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	10.36
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 ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19052123) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is COIROHVRMMGABE-NXEFEZKASA-N. The full InChI is InChI=1S/C47H49N3O6S2/c1-6-55-38-24-15-14-21-32(38)27-37(49-42(51)31-19-12-9-13-20-31)43(52)48-34-22-16-23-35(29-34)57-41(30-17-10-8-11-18-30)44(53)50-45-40(46(54)56-7-2)36-26-25-33(47(3,4)5)28-39(36)58-45/h8-24,27,29,33,41H,6-7,25-26,28H2,1-5H3,(H,48,52)(H,49,51)(H,50,53)/b37-27+.

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

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 816.06 g/mol, XLogP of 10.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19052123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).