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

C32H29N3O6S — CID 3375541

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

ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3375541) has the molecular formula C32H29N3O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3375541
• Molecular Formula: C32H29N3O6S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.18
• IUPAC Name: ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C32H29N3O6S/c1-3-40-32(39)27-23-10-6-7-11-26(23)42-30(27)34-28(36)29(37)35-33-18-24-22-9-5-4-8-20(22)16-17-25(24)41-31(38)21-14-12-19(2)13-15-21/h4-5,8-9,12-18H,3,6-7,10-11H2,1-2H3,(H,34,36)(H,35,37)
• InChIKey: LPIVNRIUGYCJDC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	5.57
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-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3375541) is ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)sc2c1CCCC2.

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

The InChIKey is LPIVNRIUGYCJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6S/c1-3-40-32(39)27-23-10-6-7-11-26(23)42-30(27)34-28(36)29(37)35-33-18-24-22-9-5-4-8-20(22)16-17-25(24)41-31(38)21-14-12-19(2)13-15-21/h4-5,8-9,12-18H,3,6-7,10-11H2,1-2H3,(H,34,36)(H,35,37).

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

ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 5.57, 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-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3375541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).