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

C27H26ClN3O6S — CID 5006934

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

methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5006934) has the molecular formula C27H26ClN3O6S and a molecular weight of 556.04 g/mol. Its IUPAC name is methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5006934
• Molecular Formula: C27H26ClN3O6S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.12
• IUPAC Name: methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C27H26ClN3O6S/c1-15(17-9-12-20(21(13-17)35-2)37-14-16-7-10-18(28)11-8-16)30-31-25(33)24(32)29-26-23(27(34)36-3)19-5-4-6-22(19)38-26/h7-13H,4-6,14H2,1-3H3,(H,29,32)(H,31,33)
• InChIKey: ACLMABDSYMSKCZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	4.74
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5006934) is methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-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-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)NN=C(C)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)sc2c1CCC2.

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

The InChIKey is ACLMABDSYMSKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6S/c1-15(17-9-12-20(21(13-17)35-2)37-14-16-7-10-18(28)11-8-16)30-31-25(33)24(32)29-26-23(27(34)36-3)19-5-4-6-22(19)38-26/h7-13H,4-6,14H2,1-3H3,(H,29,32)(H,31,33).

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

methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 556.04 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5006934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).