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

C36H40N2O4S2 — CID 18912086

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

ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18912086) has the molecular formula C36H40N2O4S2 and a molecular weight of 628.86 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18912086
• Molecular Formula: C36H40N2O4S2
• Molecular Weight: 628.86 g/mol
• Exact Mass: 628.24
• IUPAC Name: ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc4ccccc4c3)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C36H40N2O4S2/c1-6-29(33(40)38-34-31(35(41)42-7-2)28-18-17-25(36(3,4)5)20-30(28)44-34)43-27-14-10-13-26(21-27)37-32(39)24-16-15-22-11-8-9-12-23(22)19-24/h8-16,19,21,25,29H,6-7,17-18,20H2,1-5H3,(H,37,39)(H,38,40)
• InChIKey: RSLRIGGKONIBEZ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.86
LogP ≤ 5	8.99
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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18912086) is ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is RSLRIGGKONIBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4S2/c1-6-29(33(40)38-34-31(35(41)42-7-2)28-18-17-25(36(3,4)5)20-30(28)44-34)43-27-14-10-13-26(21-27)37-32(39)24-16-15-22-11-8-9-12-23(22)19-24/h8-16,19,21,25,29H,6-7,17-18,20H2,1-5H3,(H,37,39)(H,38,40).

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

ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 628.86 g/mol, XLogP of 8.99, 9 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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18912086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).