[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C20H24N2O5S — CID 2999461

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-14-11-18(15(2)22(14)16-7-5-4-6-8-16)20(24)27-12-19(23)21(3)17-9-10-28(25,26)13-17/h4-8,11,17H,9-10,12-13H2,1-3H3
InChIKeyJPOHBVXGWQORGJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.90
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2999461) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2999461
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-14-11-18(15(2)22(14)16-7-5-4-6-8-16)20(24)27-12-19(23)21(3)17-9-10-28(25,26)13-17/h4-8,11,17H,9-10,12-13H2,1-3H3
InChIKeyJPOHBVXGWQORGJ-UHFFFAOYSA-N
XLogP1.90
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2999461) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is JPOHBVXGWQORGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-11-18(15(2)22(14)16-7-5-4-6-8-16)20(24)27-12-19(23)21(3)17-9-10-28(25,26)13-17/h4-8,11,17H,9-10,12-13H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2999461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).