methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C27H24ClN3O7S — CID 19661797

About methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19661797) has the molecular formula C27H24ClN3O7S and a molecular weight of 570.02 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 19661797
• Molecular Formula: C27H24ClN3O7S
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.10
• IUPAC Name: methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3cccc(Cl)c3)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C27H24ClN3O7S/c1-14(15-10-11-19(20(13-15)36-2)38-26(34)16-6-4-7-17(28)12-16)30-31-24(33)23(32)29-25-22(27(35)37-3)18-8-5-9-21(18)39-25/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,29,32)(H,31,33)/b30-14+
• InChIKey: TWMHLCHZEHSSNW-AMVVHIIESA-N
• XLogP: 4.38
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19661797) is methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC(=O)c3cccc(Cl)c3)c(OC)c2)sc2c1CCC2.

What is the InChIKey of methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is TWMHLCHZEHSSNW-AMVVHIIESA-N. The full InChI is InChI=1S/C27H24ClN3O7S/c1-14(15-10-11-19(20(13-15)36-2)38-26(34)16-6-4-7-17(28)12-16)30-31-24(33)23(32)29-25-22(27(35)37-3)18-8-5-9-21(18)39-25/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,29,32)(H,31,33)/b30-14+.

What are the key properties of methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 570.02 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2E)-2-[1-[4-(3-chlorobenzoyl)oxy-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19661797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).