ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H30N2O3S2 — CID 18894571

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

ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18894571) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18894571
• Molecular Formula: C23H30N2O3S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.17
• IUPAC Name: ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(N)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C23H30N2O3S2/c1-5-28-22(27)20-17-10-9-14(23(2,3)4)11-18(17)30-21(20)25-19(26)13-29-16-8-6-7-15(24)12-16/h6-8,12,14H,5,9-11,13,24H2,1-4H3,(H,25,26)
• InChIKey: YSXVBXPAEHRVON-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18894571) is ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(N)c2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is YSXVBXPAEHRVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-5-28-22(27)20-17-10-9-14(23(2,3)4)11-18(17)30-21(20)25-19(26)13-29-16-8-6-7-15(24)12-16/h6-8,12,14H,5,9-11,13,24H2,1-4H3,(H,25,26).

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

ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18894571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).