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

C25H28N4O8S3 — CID 4245561

About ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4245561) has the molecular formula C25H28N4O8S3 and a molecular weight of 608.72 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4245561
• Molecular Formula: C25H28N4O8S3
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.11
• IUPAC Name: ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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([N+](=O)[O-])ccc3n2CC)sc2c1CCC(C)C2
• InChI: InChI=1S/C25H28N4O8S3/c1-4-28-17-9-7-15(29(33)34)11-19(17)39-25(28)27-21(31)13-40(35,36)12-20(30)26-23-22(24(32)37-5-2)16-8-6-14(3)10-18(16)38-23/h7,9,11,14H,4-6,8,10,12-13H2,1-3H3,(H,26,30)/b27-25+
• InChIKey: FBRZJIXLLBYSGR-IMVLJIQESA-N
• XLogP: 3.47
• TPSA: 167.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4245561) is ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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-ethyl-6-nitro-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-ethyl-6-nitro-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([N+](=O)[O-])ccc3n2CC)sc2c1CCC(C)C2.

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

The InChIKey is FBRZJIXLLBYSGR-IMVLJIQESA-N. The full InChI is InChI=1S/C25H28N4O8S3/c1-4-28-17-9-7-15(29(33)34)11-19(17)39-25(28)27-21(31)13-40(35,36)12-20(30)26-23-22(24(32)37-5-2)16-8-6-14(3)10-18(16)38-23/h7,9,11,14H,4-6,8,10,12-13H2,1-3H3,(H,26,30)/b27-25+.

What are the key properties of ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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-ethyl-6-nitro-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 608.72 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(3-ethyl-6-nitro-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 4245561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).