[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C22H23N3O4S3 — CID 16500321

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 16500321) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

• Compound Name: [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
• PubChem CID: 16500321
• Molecular Formula: C22H23N3O4S3
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.09
• IUPAC Name: [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
• SMILES: NC(=O)c1c(NC(=O)COC(=O)CCCSc2nc3ccccc3s2)sc2c1CCCC2
• InChI: InChI=1S/C22H23N3O4S3/c23-20(28)19-13-6-1-3-8-15(13)31-21(19)25-17(26)12-29-18(27)10-5-11-30-22-24-14-7-2-4-9-16(14)32-22/h2,4,7,9H,1,3,5-6,8,10-12H2,(H2,23,28)(H,25,26)
• InChIKey: ZPSYNXUHFNTMDG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?

The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 16500321) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?

The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is NC(=O)c1c(NC(=O)COC(=O)CCCSc2nc3ccccc3s2)sc2c1CCCC2.

What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?

The InChIKey is ZPSYNXUHFNTMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c23-20(28)19-13-6-1-3-8-15(13)31-21(19)25-17(26)12-29-18(27)10-5-11-30-22-24-14-7-2-4-9-16(14)32-22/h2,4,7,9H,1,3,5-6,8,10-12H2,(H2,23,28)(H,25,26).

What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 489.64 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 16500321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).