ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H19N3O5S3 — CID 2142928

About ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2142928) has the molecular formula C20H19N3O5S3 and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2142928
• Molecular Formula: C20H19N3O5S3
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.05
• IUPAC Name: ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)sc2c1CCCC2
• InChI: InChI=1S/C20H19N3O5S3/c1-2-28-19(25)17-12-5-3-4-6-14(12)30-18(17)22-16(24)10-29-20-21-13-8-7-11(23(26)27)9-15(13)31-20/h7-9H,2-6,10H2,1H3,(H,22,24)
• InChIKey: BCLWKCXQAVJOJC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2142928) is ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BCLWKCXQAVJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S3/c1-2-28-19(25)17-12-5-3-4-6-14(12)30-18(17)22-16(24)10-29-20-21-13-8-7-11(23(26)27)9-15(13)31-20/h7-9H,2-6,10H2,1H3,(H,22,24).

What are the key properties of ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2142928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).