ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H36N2O5S2 — CID 18910403

About ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910403) has the molecular formula C34H36N2O5S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910403
• Molecular Formula: C34H36N2O5S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.21
• IUPAC Name: ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccco3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C34H36N2O5S2/c1-5-40-33(39)28-25-17-16-22(34(2,3)4)19-27(25)43-32(28)36-31(38)29(21-11-7-6-8-12-21)42-24-14-9-13-23(20-24)35-30(37)26-15-10-18-41-26/h6-15,18,20,22,29H,5,16-17,19H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: RLAORCCLIWLLBT-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 97.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910403) is ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccco3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is RLAORCCLIWLLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S2/c1-5-40-33(39)28-25-17-16-22(34(2,3)4)19-27(25)43-32(28)36-31(38)29(21-11-7-6-8-12-21)42-24-14-9-13-23(20-24)35-30(37)26-15-10-18-41-26/h6-15,18,20,22,29H,5,16-17,19H2,1-4H3,(H,35,37)(H,36,38).

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

ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 616.81 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).