methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23NO5S2 — CID 26216165

About methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 26216165) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 26216165
• Molecular Formula: C20H23NO5S2
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.10
• IUPAC Name: methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C3SCCS3)cc2OC)c1C
• InChI: InChI=1S/C20H23NO5S2/c1-11-17(19(23)25-4)12(2)21-18(11)14(22)10-26-15-6-5-13(9-16(15)24-3)20-27-7-8-28-20/h5-6,9,20-21H,7-8,10H2,1-4H3
• InChIKey: ULCHZEQDAXNPBK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 26216165) is methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C3SCCS3)cc2OC)c1C.

What is the InChIKey of methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is ULCHZEQDAXNPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-11-17(19(23)25-4)12(2)21-18(11)14(22)10-26-15-6-5-13(9-16(15)24-3)20-27-7-8-28-20/h5-6,9,20-21H,7-8,10H2,1-4H3.

What are the key properties of methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26216165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).