ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C35H38N2O4S2 — CID 18912020

About ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18912020) has the molecular formula C35H38N2O4S2 and a molecular weight of 614.83 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18912020
• Molecular Formula: C35H38N2O4S2
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.23
• IUPAC Name: ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C35H38N2O4S2/c1-6-41-34(40)30-28-17-16-25(35(3,4)5)19-29(28)43-33(30)37-31(38)21(2)42-27-13-9-12-26(20-27)36-32(39)24-15-14-22-10-7-8-11-23(22)18-24/h7-15,18,20-21,25H,6,16-17,19H2,1-5H3,(H,36,39)(H,37,38)
• InChIKey: SMROWGQJCPQOLB-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18912020) is ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is SMROWGQJCPQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4S2/c1-6-41-34(40)30-28-17-16-25(35(3,4)5)19-29(28)43-33(30)37-31(38)21(2)42-27-13-9-12-26(20-27)36-32(39)24-15-14-22-10-7-8-11-23(22)18-24/h7-15,18,20-21,25H,6,16-17,19H2,1-5H3,(H,36,39)(H,37,38).

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

ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 614.83 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18912020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).