methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate

C14H13NO4S — CID 90451382

IUPACmethyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCN2C(=O)CC[C@@H]2C=O)s1
InChIInChI=1S/C14H13NO4S/c1-19-14(18)12-6-5-11(20-12)3-2-8-15-10(9-16)4-7-13(15)17/h5-6,9-10H,4,7-8H2,1H3/t10-/m1/s1
InChIKeyMLUVGEYQRPZCGE-SNVBAGLBSA-N
MW291.33 g/mol
LogP1.08
Rot. Bonds3

About methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate (PubChem CID 90451382) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
PubChem CID90451382
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCN2C(=O)CC[C@@H]2C=O)s1
InChIInChI=1S/C14H13NO4S/c1-19-14(18)12-6-5-11(20-12)3-2-8-15-10(9-16)4-7-13(15)17/h5-6,9-10H,4,7-8H2,1H3/t10-/m1/s1
InChIKeyMLUVGEYQRPZCGE-SNVBAGLBSA-N
XLogP1.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate (CID 90451382) is methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate is COC(=O)c1ccc(C#CCN2C(=O)CC[C@@H]2C=O)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The InChIKey is MLUVGEYQRPZCGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(18)12-6-5-11(20-12)3-2-8-15-10(9-16)4-7-13(15)17/h5-6,9-10H,4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate is sourced from PubChem (CID 90451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).