S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate

C33H30ClFN4O5S2 — CID 135251923

About S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate

S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate (PubChem CID 135251923) has the molecular formula C33H30ClFN4O5S2 and a molecular weight of 681.21 g/mol. Its IUPAC name is S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate
• PubChem CID: 135251923
• Molecular Formula: C33H30ClFN4O5S2
• Molecular Weight: 681.21 g/mol
• Exact Mass: 680.13
• IUPAC Name: S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O
• InChI: InChI=1S/C33H30ClFN4O5S2/c1-4-43-31-13-28-26(12-29(31)39-33(42)23(17-45-19(2)40)18-46-20(3)41)32(22(14-36)15-37-28)38-25-8-9-30(27(34)11-25)44-16-21-6-5-7-24(35)10-21/h5-13,15,23H,4,16-18H2,1-3H3,(H,37,38)(H,39,42)
• InChIKey: BTIIVZRTAZXKHX-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.21
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate?

The IUPAC name of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate (CID 135251923) is S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate.

What is the SMILES notation for S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate?

The canonical SMILES for S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O.

What is the InChIKey of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate?

The InChIKey is BTIIVZRTAZXKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O5S2/c1-4-43-31-13-28-26(12-29(31)39-33(42)23(17-45-19(2)40)18-46-20(3)41)32(22(14-36)15-37-28)38-25-8-9-30(27(34)11-25)44-16-21-6-5-7-24(35)10-21/h5-13,15,23H,4,16-18H2,1-3H3,(H,37,38)(H,39,42).

What are the key properties of S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate?

S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate has a molecular weight of 681.21 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 135251923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).