[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H21N3O5S2 — CID 23774046

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23774046) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 23774046
• Molecular Formula: C22H21N3O5S2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.09
• IUPAC Name: [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C22H21N3O5S2/c1-2-17(30-21(27)19-11-14-6-3-4-9-18(14)32-19)20(26)24-22-23-16(12-31-22)13-7-5-8-15(10-13)25(28)29/h5,7-8,10-12,17H,2-4,6,9H2,1H3,(H,23,24,26)
• InChIKey: MXVUPEPYWUDNDP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23774046) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is MXVUPEPYWUDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-2-17(30-21(27)19-11-14-6-3-4-9-18(14)32-19)20(26)24-22-23-16(12-31-22)13-7-5-8-15(10-13)25(28)29/h5,7-8,10-12,17H,2-4,6,9H2,1H3,(H,23,24,26).

What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23774046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).