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

C26H26BrN3O4S3 — CID 3713244

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

ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3713244) has the molecular formula C26H26BrN3O4S3 and a molecular weight of 620.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-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: ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3713244
• Molecular Formula: C26H26BrN3O4S3
• Molecular Weight: 620.62 g/mol
• Exact Mass: 619.03
• IUPAC Name: ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc(Br)ccc21
• InChI: InChI=1S/C26H26BrN3O4S3/c1-4-10-30-18-9-7-16(27)12-20(18)37-26(30)29-22(32)14-35-13-21(31)28-24-23(25(33)34-5-2)17-8-6-15(3)11-19(17)36-24/h1,7,9,12,15H,5-6,8,10-11,13-14H2,2-3H3,(H,28,31)/b29-26-
• InChIKey: CDIGWHNITUTJQS-WCTVFOPTSA-N
• XLogP: 5.26
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromo-3-prop-2-ynyl-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 ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3713244) is ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-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 ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-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 ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C#CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)sc2cc(Br)ccc21.

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

The InChIKey is CDIGWHNITUTJQS-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H26BrN3O4S3/c1-4-10-30-18-9-7-16(27)12-20(18)37-26(30)29-22(32)14-35-13-21(31)28-24-23(25(33)34-5-2)17-8-6-15(3)11-19(17)36-24/h1,7,9,12,15H,5-6,8,10-11,13-14H2,2-3H3,(H,28,31)/b29-26-.

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

ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-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 620.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-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 3713244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).