methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate

C13H13NO3S — CID 168501277

IUPACmethyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
SMILESC#CC1CC(=O)N(c2sc(C)cc2C(=O)OC)C1
InChIInChI=1S/C13H13NO3S/c1-4-9-6-11(15)14(7-9)12-10(13(16)17-3)5-8(2)18-12/h1,5,9H,6-7H2,2-3H3
InChIKeyZRMNSSXBTXSIED-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.83
Rot. Bonds2

About methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate

methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate (PubChem CID 168501277) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
PubChem CID168501277
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
SMILESC#CC1CC(=O)N(c2sc(C)cc2C(=O)OC)C1
InChIInChI=1S/C13H13NO3S/c1-4-9-6-11(15)14(7-9)12-10(13(16)17-3)5-8(2)18-12/h1,5,9H,6-7H2,2-3H3
InChIKeyZRMNSSXBTXSIED-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168500772
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
CID 168687546
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
methyl 5-ethyl-2-(4-hydroxy-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
CID 168702068
methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 168500771
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
CID 168501140
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
ethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1,2-oxazole-4-carboxylate
CID 168500523
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate (CID 168501277) is methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate is C#CC1CC(=O)N(c2sc(C)cc2C(=O)OC)C1.
What is the InChIKey of methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate?
The InChIKey is ZRMNSSXBTXSIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-4-9-6-11(15)14(7-9)12-10(13(16)17-3)5-8(2)18-12/h1,5,9H,6-7H2,2-3H3.
What are the key properties of methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate?
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 168501277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).