ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C28H31N3O10S3 — CID 3479137

About ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3479137) has the molecular formula C28H31N3O10S3 and a molecular weight of 665.77 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3479137
• Molecular Formula: C28H31N3O10S3
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.12
• IUPAC Name: ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C28H31N3O10S3/c1-4-40-23(34)13-31-18-11-10-16(26(35)41-5-2)12-20(18)43-28(31)30-22(33)15-44(37,38)14-21(32)29-25-24(27(36)39-3)17-8-6-7-9-19(17)42-25/h10-12H,4-9,13-15H2,1-3H3,(H,29,32)/b30-28-
• InChIKey: ACLXFZNNYBTOPM-HYOGKJQXSA-N
• XLogP: 2.65
• TPSA: 176.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 3479137) is ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is ACLXFZNNYBTOPM-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H31N3O10S3/c1-4-40-23(34)13-31-18-11-10-16(26(35)41-5-2)12-20(18)43-28(31)30-22(33)15-44(37,38)14-21(32)29-25-24(27(36)39-3)17-8-6-7-9-19(17)42-25/h10-12H,4-9,13-15H2,1-3H3,(H,29,32)/b30-28-.

What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 665.77 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3479137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).