methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C28H33N3O9S3 — CID 4146408

About methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4146408) has the molecular formula C28H33N3O9S3 and a molecular weight of 651.79 g/mol. Its IUPAC name is methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4146408
• Molecular Formula: C28H33N3O9S3
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.14
• IUPAC Name: methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[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)CCCCC3)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C28H33N3O9S3/c1-4-40-13-12-31-19-11-10-17(26(34)38-2)14-21(19)42-28(31)30-23(33)16-43(36,37)15-22(32)29-25-24(27(35)39-3)18-8-6-5-7-9-20(18)41-25/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,29,32)/b30-28+
• InChIKey: JYSNVZDEQQOJRC-SJCQXOIGSA-N
• XLogP: 3.12
• TPSA: 159.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	3.12
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 methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 4146408) is methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[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)CCCCC3)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is JYSNVZDEQQOJRC-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H33N3O9S3/c1-4-40-13-12-31-19-11-10-17(26(34)38-2)14-21(19)42-28(31)30-23(33)16-43(36,37)15-22(32)29-25-24(27(35)39-3)18-8-6-5-7-9-20(18)41-25/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,29,32)/b30-28+.

What are the key properties of methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 651.79 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4146408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).