ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H28ClN3O6S — CID 4289876

About ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4289876) has the molecular formula C32H28ClN3O6S and a molecular weight of 618.11 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4289876
• Molecular Formula: C32H28ClN3O6S
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.14
• IUPAC Name: ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)sc2c1CCC(C)C2
• InChI: InChI=1S/C32H28ClN3O6S/c1-3-41-32(40)27-23-14-8-18(2)16-26(23)43-30(27)35-28(37)29(38)36-34-17-24-22-7-5-4-6-19(22)11-15-25(24)42-31(39)20-9-12-21(33)13-10-20/h4-7,9-13,15,17-18H,3,8,14,16H2,1-2H3,(H,35,37)(H,36,38)
• InChIKey: DSTWYCISLGJXMJ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4289876) is ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DSTWYCISLGJXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O6S/c1-3-41-32(40)27-23-14-8-18(2)16-26(23)43-30(27)35-28(37)29(38)36-34-17-24-22-7-5-4-6-19(22)11-15-25(24)42-31(39)20-9-12-21(33)13-10-20/h4-7,9-13,15,17-18H,3,8,14,16H2,1-2H3,(H,35,37)(H,36,38).

What are the key properties of ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 618.11 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4289876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).