methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate

C11H9NO4S — CID 2808337

IUPACmethyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1N1C(=O)C=CC1=O
InChIInChI=1S/C11H9NO4S/c1-6-5-17-10(11(15)16-2)9(6)12-7(13)3-4-8(12)14/h3-5H,1-2H3
InChIKeyPLWDPIQDDJZHRF-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.27
Rot. Bonds2

About methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate

methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate (PubChem CID 2808337) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate
PubChem CID2808337
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Namemethyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1N1C(=O)C=CC1=O
InChIInChI=1S/C11H9NO4S/c1-6-5-17-10(11(15)16-2)9(6)12-7(13)3-4-8(12)14/h3-5H,1-2H3
InChIKeyPLWDPIQDDJZHRF-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-{[(5-methyl-3-thienyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1245967
4-{[2-(Methoxycarbonyl)-4-methyl-3-thienyl]amino}-4-oxobut-2-enoic acid
CID 5899215
methyl 5-oxo-4H-thieno[3,2-b]pyridine-3-carboxylate
CID 49831021
Methyl 3-[(methoxymethanethioyl)amino]-4-methylthiophene-2-carboxylate
CID 2808368
Methyl 3-(((2RS)-2-bromopropanoyl)amino)-4-methylthiophene-2-carboxylate
CID 71587940
Methyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 2777562
Methyl 3-(2-chloropropanamido)-4-methylthiophene-2-carboxylate
CID 597267
Methyl 3-acetamidothiophene-2-carboxylate
CID 729216
Methyl 3-formamido-4-methylthiophene-2-carboxylate
CID 2777642
Methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate
CID 2805169
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 5713922
Methyl 3-[(2-chloro-2,2-difluoroacetyl)amino]-4-methylthiophene-2-carboxylate
CID 172442941

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate (CID 2808337) is methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1N1C(=O)C=CC1=O.
What is the InChIKey of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is PLWDPIQDDJZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S/c1-6-5-17-10(11(15)16-2)9(6)12-7(13)3-4-8(12)14/h3-5H,1-2H3.
What are the key properties of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate?
methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 2808337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).