ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27N3O7S3 — CID 3575952

About ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3575952) has the molecular formula C26H27N3O7S3 and a molecular weight of 589.72 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3575952
• Molecular Formula: C26H27N3O7S3
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.10
• IUPAC Name: ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)sc2cc(OC)ccc21
• InChI: InChI=1S/C26H27N3O7S3/c1-4-12-29-18-11-10-16(35-3)13-20(18)38-26(29)28-22(31)15-39(33,34)14-21(30)27-24-23(25(32)36-5-2)17-8-6-7-9-19(17)37-24/h1,10-11,13H,5-9,12,14-15H2,2-3H3,(H,27,30)/b28-26-
• InChIKey: KVXKOXACHHEWTQ-SGEDCAFJSA-N
• XLogP: 2.94
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3575952) is ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)sc2cc(OC)ccc21.

What is the InChIKey of ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is KVXKOXACHHEWTQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H27N3O7S3/c1-4-12-29-18-11-10-16(35-3)13-20(18)38-26(29)28-22(31)15-39(33,34)14-21(30)27-24-23(25(32)36-5-2)17-8-6-7-9-19(17)37-24/h1,10-11,13H,5-9,12,14-15H2,2-3H3,(H,27,30)/b28-26-.

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

ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 589.72 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3575952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).