methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H31N3O5S3 — CID 3297150

About methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3297150) has the molecular formula C26H31N3O5S3 and a molecular weight of 561.75 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3297150
• Molecular Formula: C26H31N3O5S3
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.14
• IUPAC Name: methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1sc3c(c1C(=O)OC)CCC(C)C3)n2CC
• InChI: InChI=1S/C26H31N3O5S3/c1-5-29-18-10-8-16(34-6-2)12-20(18)37-26(29)28-22(31)14-35-13-21(30)27-24-23(25(32)33-4)17-9-7-15(3)11-19(17)36-24/h8,10,12,15H,5-7,9,11,13-14H2,1-4H3,(H,27,30)/b28-26-
• InChIKey: SLAXQECQPMLXPO-SGEDCAFJSA-N
• XLogP: 4.89
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3297150) is methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1sc3c(c1C(=O)OC)CCC(C)C3)n2CC.

What is the InChIKey of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SLAXQECQPMLXPO-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H31N3O5S3/c1-5-29-18-10-8-16(34-6-2)12-20(18)37-26(29)28-22(31)14-35-13-21(30)27-24-23(25(32)33-4)17-9-7-15(3)11-19(17)36-24/h8,10,12,15H,5-7,9,11,13-14H2,1-4H3,(H,27,30)/b28-26-.

What are the key properties of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.75 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3297150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).