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

C46H47N3O6S2 — CID 19054301

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

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054301) has the molecular formula C46H47N3O6S2 and a molecular weight of 802.03 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19054301
• Molecular Formula: C46H47N3O6S2
• Molecular Weight: 802.03 g/mol
• Exact Mass: 801.29
• IUPAC Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C46H47N3O6S2/c1-5-54-45(53)41-37-24-21-33(46(2,3)4)26-39(37)57-44(41)49-40(50)29-56-36-18-12-17-34(27-36)47-43(52)38(48-42(51)32-15-10-7-11-16-32)25-30-19-22-35(23-20-30)55-28-31-13-8-6-9-14-31/h6-20,22-23,25,27,33H,5,21,24,26,28-29H2,1-4H3,(H,47,52)(H,48,51)(H,49,50)/b38-25+
• InChIKey: NAPWPIXEYIUKTK-XPGZBYHPSA-N
• XLogP: 9.80
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.03
LogP ≤ 5	9.80
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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054301) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is NAPWPIXEYIUKTK-XPGZBYHPSA-N. The full InChI is InChI=1S/C46H47N3O6S2/c1-5-54-45(53)41-37-24-21-33(46(2,3)4)26-39(37)57-44(41)49-40(50)29-56-36-18-12-17-34(27-36)47-43(52)38(48-42(51)32-15-10-7-11-16-32)25-30-19-22-35(23-20-30)55-28-31-13-8-6-9-14-31/h6-20,22-23,25,27,33H,5,21,24,26,28-29H2,1-4H3,(H,47,52)(H,48,51)(H,49,50)/b38-25+.

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

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 802.03 g/mol, XLogP of 9.80, 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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).