methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate

C24H29N3O5S2 — CID 4597271

About methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate

methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate (PubChem CID 4597271) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
• PubChem CID: 4597271
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
• SMILES: COC(=O)CSCCc1nc(-c2cc(C(N)=O)c(C)n2CCc2ccc(OC)c(OC)c2)cs1
• InChI: InChI=1S/C24H29N3O5S2/c1-15-17(24(25)29)12-19(18-13-34-22(26-18)8-10-33-14-23(28)32-4)27(15)9-7-16-5-6-20(30-2)21(11-16)31-3/h5-6,11-13H,7-10,14H2,1-4H3,(H2,25,29)
• InChIKey: FUVNJQDFBMBTAR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?

The IUPAC name of methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate (CID 4597271) is methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?

The canonical SMILES for methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate is COC(=O)CSCCc1nc(-c2cc(C(N)=O)c(C)n2CCc2ccc(OC)c(OC)c2)cs1.

What is the InChIKey of methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?

The InChIKey is FUVNJQDFBMBTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-15-17(24(25)29)12-19(18-13-34-22(26-18)8-10-33-14-23(28)32-4)27(15)9-7-16-5-6-20(30-2)21(11-16)31-3/h5-6,11-13H,7-10,14H2,1-4H3,(H2,25,29).

What are the key properties of methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate?

methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate has a molecular weight of 503.65 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate is sourced from PubChem (CID 4597271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).