ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C33H32N2O5S2 — CID 18910861

About ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910861) has the molecular formula C33H32N2O5S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910861
• Molecular Formula: C33H32N2O5S2
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.18
• IUPAC Name: ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)COc3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C33H32N2O5S2/c1-2-39-33(38)31-27-17-16-23(22-10-5-3-6-11-22)18-28(27)42-32(31)35-30(37)21-41-26-15-9-12-24(19-26)34-29(36)20-40-25-13-7-4-8-14-25/h3-15,19,23H,2,16-18,20-21H2,1H3,(H,34,36)(H,35,37)
• InChIKey: UBBUJTFVKMCLPV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910861) is ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)COc3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UBBUJTFVKMCLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S2/c1-2-39-33(38)31-27-17-16-23(22-10-5-3-6-11-22)18-28(27)42-32(31)35-30(37)21-41-26-15-9-12-24(19-26)34-29(36)20-40-25-13-7-4-8-14-25/h3-15,19,23H,2,16-18,20-21H2,1H3,(H,34,36)(H,35,37).

What are the key properties of ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 600.76 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).