ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate

C49H47N3O8S4 — CID 146558067

About ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate

ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate (PubChem CID 146558067) has the molecular formula C49H47N3O8S4 and a molecular weight of 934.20 g/mol. Its IUPAC name is ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate
• PubChem CID: 146558067
• Molecular Formula: C49H47N3O8S4
• Molecular Weight: 934.20 g/mol
• Exact Mass: 933.22
• IUPAC Name: ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1sc(SCc2ccc(C(C)OC(=O)c3sc(SCc4ccccc4)c4c3CCC(c3ccc(OC)cc3)/C4=N\O)cc2)c2c1CN(c1ccc(OC)cc1)C/C2=N\O
• InChI: InChI=1S/C49H47N3O8S4/c1-5-59-46(53)45-39-25-52(34-17-21-36(58-4)22-18-34)26-40(50-55)41(39)48(64-45)61-28-31-11-13-32(14-12-31)29(2)60-47(54)44-38-24-23-37(33-15-19-35(57-3)20-16-33)43(51-56)42(38)49(63-44)62-27-30-9-7-6-8-10-30/h6-22,29,37,55-56H,5,23-28H2,1-4H3/b50-40+,51-43+
• InChIKey: FXRPYFJOVLCWNX-MOYGDHNBSA-N
• XLogP: 11.61
• TPSA: 139.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.20
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate (CID 146558067) is ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate is CCOC(=O)c1sc(SCc2ccc(C(C)OC(=O)c3sc(SCc4ccccc4)c4c3CCC(c3ccc(OC)cc3)/C4=N\O)cc2)c2c1CN(c1ccc(OC)cc1)C/C2=N\O.

What is the InChIKey of ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate?

The InChIKey is FXRPYFJOVLCWNX-MOYGDHNBSA-N. The full InChI is InChI=1S/C49H47N3O8S4/c1-5-59-46(53)45-39-25-52(34-17-21-36(58-4)22-18-34)26-40(50-55)41(39)48(64-45)61-28-31-11-13-32(14-12-31)29(2)60-47(54)44-38-24-23-37(33-15-19-35(57-3)20-16-33)43(51-56)42(38)49(63-44)62-27-30-9-7-6-8-10-30/h6-22,29,37,55-56H,5,23-28H2,1-4H3/b50-40+,51-43+.

What are the key properties of ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate?

ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate has a molecular weight of 934.20 g/mol, XLogP of 11.61, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 146558067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).