methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate

C16H16N2O4S — CID 2767924

IUPACmethyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCC1
InChIInChI=1S/C16H16N2O4S/c1-22-16(21)14-12(6-10-23-14)18-9-4-5-11(18)13(19)15(20)17-7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyUGMOKJMRAHVOJW-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate

methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 2767924) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID2767924
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCC1
InChIInChI=1S/C16H16N2O4S/c1-22-16(21)14-12(6-10-23-14)18-9-4-5-11(18)13(19)15(20)17-7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyUGMOKJMRAHVOJW-UHFFFAOYSA-N
XLogP2.13
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate (CID 2767924) is methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCC1.
What is the InChIKey of methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is UGMOKJMRAHVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-22-16(21)14-12(6-10-23-14)18-9-4-5-11(18)13(19)15(20)17-7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2767924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).