[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate

C20H22ClNO4S — CID 42102114

About [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate (PubChem CID 42102114) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate
• PubChem CID: 42102114
• Molecular Formula: C20H22ClNO4S
• Molecular Weight: 407.92 g/mol
• Exact Mass: 407.10
• IUPAC Name: [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate
• SMILES: Cc1cc(C(=O)COC(=O)/C=C/c2ccc(Cl)s2)c(C)n1C[C@H]1CCCO1
• InChI: InChI=1S/C20H22ClNO4S/c1-13-10-17(14(2)22(13)11-15-4-3-9-25-15)18(23)12-26-20(24)8-6-16-5-7-19(21)27-16/h5-8,10,15H,3-4,9,11-12H2,1-2H3/b8-6+/t15-/m1/s1
• InChIKey: MDXCWSKWZMWUHG-PMGBHYCQSA-N
• XLogP: 4.44
• TPSA: 57.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.92
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate?

The IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate (CID 42102114) is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate.

What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate?

The canonical SMILES for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2ccc(Cl)s2)c(C)n1C[C@H]1CCCO1.

What is the InChIKey of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate?

The InChIKey is MDXCWSKWZMWUHG-PMGBHYCQSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-13-10-17(14(2)22(13)11-15-4-3-9-25-15)18(23)12-26-20(24)8-6-16-5-7-19(21)27-16/h5-8,10,15H,3-4,9,11-12H2,1-2H3/b8-6+/t15-/m1/s1.

What are the key properties of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate?

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate has a molecular weight of 407.92 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 42102114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).