ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H25N3O3S3 — CID 71832815

About ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 71832815) has the molecular formula C23H25N3O3S3 and a molecular weight of 487.67 g/mol. Its IUPAC name is ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 71832815
• Molecular Formula: C23H25N3O3S3
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.11
• IUPAC Name: ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(CC)cc3)c2N)sc2c1CCCC2
• InChI: InChI=1S/C23H25N3O3S3/c1-3-13-9-11-14(12-10-13)26-19(24)18(32-23(26)30)20(27)25-21-17(22(28)29-4-2)15-7-5-6-8-16(15)31-21/h9-12H,3-8,24H2,1-2H3,(H,25,27)
• InChIKey: MQNLHTNQTFLFRP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 86.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 71832815) is ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(CC)cc3)c2N)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MQNLHTNQTFLFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S3/c1-3-13-9-11-14(12-10-13)26-19(24)18(32-23(26)30)20(27)25-21-17(22(28)29-4-2)15-7-5-6-8-16(15)31-21/h9-12H,3-8,24H2,1-2H3,(H,25,27).

What are the key properties of ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 487.67 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 71832815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).