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

C25H29N3O7S3 — CID 4116995

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

methyl 2-[[2-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4116995) has the molecular formula C25H29N3O7S3 and a molecular weight of 579.72 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(3-ethyl-6-methoxy-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: methyl 2-[[2-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4116995
• Molecular Formula: C25H29N3O7S3
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.12
• IUPAC Name: methyl 2-[[2-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(OC)ccc21
• InChI: InChI=1S/C25H29N3O7S3/c1-5-28-17-9-7-15(34-3)11-19(17)37-25(28)27-21(30)13-38(32,33)12-20(29)26-23-22(24(31)35-4)16-8-6-14(2)10-18(16)36-23/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,26,29)/b27-25+
• InChIKey: LQXHTCAYKPOXBG-IMVLJIQESA-N
• XLogP: 3.18
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(3-ethyl-6-methoxy-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 methyl 2-[[2-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4116995) is methyl 2-[[2-[2-[(3-ethyl-6-methoxy-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 methyl 2-[[2-[2-[(3-ethyl-6-methoxy-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 methyl 2-[[2-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(OC)ccc21.

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

The InChIKey is LQXHTCAYKPOXBG-IMVLJIQESA-N. The full InChI is InChI=1S/C25H29N3O7S3/c1-5-28-17-9-7-15(34-3)11-19(17)37-25(28)27-21(30)13-38(32,33)12-20(29)26-23-22(24(31)35-4)16-8-6-14(2)10-18(16)36-23/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,26,29)/b27-25+.

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

methyl 2-[[2-[2-[(3-ethyl-6-methoxy-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 579.72 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(3-ethyl-6-methoxy-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 4116995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).