ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C27H31N3O9S3 — CID 3288200

About ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3288200) has the molecular formula C27H31N3O9S3 and a molecular weight of 637.76 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3288200
• Molecular Formula: C27H31N3O9S3
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.12
• IUPAC Name: ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC3)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C27H31N3O9S3/c1-4-38-12-11-30-18-10-9-16(25(33)39-5-2)13-20(18)41-27(30)29-22(32)15-42(35,36)14-21(31)28-24-23(26(34)37-3)17-7-6-8-19(17)40-24/h9-10,13H,4-8,11-12,14-15H2,1-3H3,(H,28,31)/b29-27-
• InChIKey: UUGGTZSRJCEWHA-OHYPFYFLSA-N
• XLogP: 2.73
• TPSA: 159.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 3288200) is ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC3)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is UUGGTZSRJCEWHA-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H31N3O9S3/c1-4-38-12-11-30-18-10-9-16(25(33)39-5-2)13-20(18)41-27(30)29-22(32)15-42(35,36)14-21(31)28-24-23(26(34)37-3)17-7-6-8-19(17)40-24/h9-10,13H,4-8,11-12,14-15H2,1-3H3,(H,28,31)/b29-27-.

What are the key properties of ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 637.76 g/mol, XLogP of 2.73, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3288200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).