methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate

C15H16N2O4S — CID 4219415

IUPACmethyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-n1ccc(C(=O)C(=O)N(C)C)c1
InChIInChI=1S/C15H16N2O4S/c1-9-8-22-13(15(20)21-4)11(9)17-6-5-10(7-17)12(18)14(19)16(2)3/h5-8H,1-4H3
InChIKeyXPXYRWUBLBVPCO-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate

methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate (PubChem CID 4219415) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate
PubChem CID4219415
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-n1ccc(C(=O)C(=O)N(C)C)c1
InChIInChI=1S/C15H16N2O4S/c1-9-8-22-13(15(20)21-4)11(9)17-6-5-10(7-17)12(18)14(19)16(2)3/h5-8H,1-4H3
InChIKeyXPXYRWUBLBVPCO-UHFFFAOYSA-N
XLogP1.90
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.90
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-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate (CID 4219415) is methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-n1ccc(C(=O)C(=O)N(C)C)c1.
What is the InChIKey of methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
The InChIKey is XPXYRWUBLBVPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-8-22-13(15(20)21-4)11(9)17-6-5-10(7-17)12(18)14(19)16(2)3/h5-8H,1-4H3.
What are the key properties of methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate?
methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 4219415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).