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

C25H29N3O6S3 — CID 3590825

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

ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3590825) has the molecular formula C25H29N3O6S3 and a molecular weight of 563.72 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3590825
• Molecular Formula: C25H29N3O6S3
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.12
• IUPAC Name: ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2/sc3cc(C)ccc3n2C)sc2c1CCC(C)C2
• InChI: InChI=1S/C25H29N3O6S3/c1-5-34-24(31)22-16-8-6-14(2)10-18(16)35-23(22)26-20(29)12-37(32,33)13-21(30)27-25-28(4)17-9-7-15(3)11-19(17)36-25/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,26,29)/b27-25+
• InChIKey: QOHYQOYOYFADBN-IMVLJIQESA-N
• XLogP: 3.39
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3590825) is ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2/sc3cc(C)ccc3n2C)sc2c1CCC(C)C2.

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

The InChIKey is QOHYQOYOYFADBN-IMVLJIQESA-N. The full InChI is InChI=1S/C25H29N3O6S3/c1-5-34-24(31)22-16-8-6-14(2)10-18(16)35-23(22)26-20(29)12-37(32,33)13-21(30)27-25-28(4)17-9-7-15(3)11-19(17)36-25/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,26,29)/b27-25+.

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

ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3590825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).