ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C30H31N3O6S — CID 19660983

About ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19660983) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19660983
• Molecular Formula: C30H31N3O6S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.19
• IUPAC Name: ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccccc2OC(=O)c2ccc(C)cc2)sc2c1CCCCC2
• InChI: InChI=1S/C30H31N3O6S/c1-4-38-30(37)25-22-11-6-5-7-13-24(22)40-28(25)31-26(34)27(35)33-32-19(3)21-10-8-9-12-23(21)39-29(36)20-16-14-18(2)15-17-20/h8-10,12,14-17H,4-7,11,13H2,1-3H3,(H,31,34)(H,33,35)/b32-19+
• InChIKey: VNMVKWOVLGTRRQ-BIZUNTBRSA-N
• XLogP: 5.20
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.20
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-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19660983) is ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccccc2OC(=O)c2ccc(C)cc2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is VNMVKWOVLGTRRQ-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-4-38-30(37)25-22-11-6-5-7-13-24(22)40-28(25)31-26(34)27(35)33-32-19(3)21-10-8-9-12-23(21)39-29(36)20-16-14-18(2)15-17-20/h8-10,12,14-17H,4-7,11,13H2,1-3H3,(H,31,34)(H,33,35)/b32-19+.

What are the key properties of ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2E)-2-[1-[2-(4-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19660983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).