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

C37H40N2O5S2 — CID 18910931

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

ethyl 6-tert-butyl-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18910931) has the molecular formula C37H40N2O5S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-[3-[(2-phenoxyacetyl)amino]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-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18910931
• Molecular Formula: C37H40N2O5S2
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.24
• IUPAC Name: ethyl 6-tert-butyl-2-[[2-[3-[(2-phenoxyacetyl)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)COc3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C37H40N2O5S2/c1-5-43-36(42)32-29-20-19-25(37(2,3)4)21-30(29)46-35(32)39-34(41)33(24-13-8-6-9-14-24)45-28-18-12-15-26(22-28)38-31(40)23-44-27-16-10-7-11-17-27/h6-18,22,25,33H,5,19-21,23H2,1-4H3,(H,38,40)(H,39,41)
• InChIKey: DDPVKYZIOINWIY-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	8.57
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-[(2-phenoxyacetyl)amino]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-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18910931) is ethyl 6-tert-butyl-2-[[2-[3-[(2-phenoxyacetyl)amino]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-[(2-phenoxyacetyl)amino]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-[(2-phenoxyacetyl)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)COc3ccccc3)c2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is DDPVKYZIOINWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5S2/c1-5-43-36(42)32-29-20-19-25(37(2,3)4)21-30(29)46-35(32)39-34(41)33(24-13-8-6-9-14-24)45-28-18-12-15-26(22-28)38-31(40)23-44-27-16-10-7-11-17-27/h6-18,22,25,33H,5,19-21,23H2,1-4H3,(H,38,40)(H,39,41).

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

ethyl 6-tert-butyl-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 656.87 g/mol, XLogP of 8.57, 11 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-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18910931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).