(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C24H24ClN3O3S — CID 43023284

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 43023284) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• PubChem CID: 43023284
• Molecular Formula: C24H24ClN3O3S
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.12
• IUPAC Name: (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• SMILES: COCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc3ccc(SC)cc3nc2Cl)c1C
• InChI: InChI=1S/C24H24ClN3O3S/c1-15-9-18(16(2)28(15)7-8-30-3)11-19(13-26)24(29)31-14-20-10-17-5-6-21(32-4)12-22(17)27-23(20)25/h5-6,9-12H,7-8,14H2,1-4H3/b19-11+
• InChIKey: WGVUDIIPPOBCBB-YBFXNURJSA-N
• XLogP: 5.33
• TPSA: 77.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.99
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 43023284) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(\C#N)C(=O)OCc2cc3ccc(SC)cc3nc2Cl)c1C.

What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The InChIKey is WGVUDIIPPOBCBB-YBFXNURJSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-15-9-18(16(2)28(15)7-8-30-3)11-19(13-26)24(29)31-14-20-10-17-5-6-21(32-4)12-22(17)27-23(20)25/h5-6,9-12H,7-8,14H2,1-4H3/b19-11+.

What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 469.99 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 43023284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).