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

C32H39N3O3S3 — CID 19317483

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

ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19317483) has the molecular formula C32H39N3O3S3 and a molecular weight of 609.88 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19317483
• Molecular Formula: C32H39N3O3S3
• Molecular Weight: 609.88 g/mol
• Exact Mass: 609.22
• IUPAC Name: ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccccc3)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C32H39N3O3S3/c1-6-25(40-23-15-11-14-22(19-23)34-31(39)33-21-12-9-8-10-13-21)28(36)35-29-27(30(37)38-7-2)24-17-16-20(32(3,4)5)18-26(24)41-29/h8-15,19-20,25H,6-7,16-18H2,1-5H3,(H,35,36)(H2,33,34,39)
• InChIKey: MRLYNZDZBBCNBU-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.88
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19317483) is ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccccc3)c2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is MRLYNZDZBBCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3S3/c1-6-25(40-23-15-11-14-22(19-23)34-31(39)33-21-12-9-8-10-13-21)28(36)35-29-27(30(37)38-7-2)24-17-16-20(32(3,4)5)18-26(24)41-29/h8-15,19-20,25H,6-7,16-18H2,1-5H3,(H,35,36)(H2,33,34,39).

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

ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 609.88 g/mol, XLogP of 8.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19317483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).