methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate

C18H20N2O5S — CID 2767926

IUPACmethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C18H20N2O5S/c1-11-9-19(10-12(2)25-11)17(22)15(21)13-5-4-7-20(13)14-6-8-26-16(14)18(23)24-3/h4-8,11-12H,9-10H2,1-3H3
InChIKeySKKIAQQWZFPTCT-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate

methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 2767926) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID2767926
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C18H20N2O5S/c1-11-9-19(10-12(2)25-11)17(22)15(21)13-5-4-7-20(13)14-6-8-26-16(14)18(23)24-3/h4-8,11-12H,9-10H2,1-3H3
InChIKeySKKIAQQWZFPTCT-UHFFFAOYSA-N
XLogP2.14
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate (CID 2767926) is methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CC(C)OC(C)C1.
What is the InChIKey of methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is SKKIAQQWZFPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11-9-19(10-12(2)25-11)17(22)15(21)13-5-4-7-20(13)14-6-8-26-16(14)18(23)24-3/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2767926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).