methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate

C14H9NO4S2 — CID 2809916

IUPACmethyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccs2)cc1N1C(=O)C=CC1=O
InChIInChI=1S/C14H9NO4S2/c1-19-14(18)13-8(15-11(16)4-5-12(15)17)7-10(21-13)9-3-2-6-20-9/h2-7H,1H3
InChIKeyOCJSEDSTCFVYNC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate

methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 2809916) has the molecular formula C14H9NO4S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate
PubChem CID2809916
Molecular FormulaC14H9NO4S2
Molecular Weight319.36 g/mol
Exact Mass319.00
IUPAC Namemethyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccs2)cc1N1C(=O)C=CC1=O
InChIInChI=1S/C14H9NO4S2/c1-19-14(18)13-8(15-11(16)4-5-12(15)17)7-10(21-13)9-3-2-6-20-9/h2-7H,1H3
InChIKeyOCJSEDSTCFVYNC-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
CID 102496358
methyl 4-bromo-5-thiophen-2-ylthiophene-2-carboxylate
CID 165446793
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819151
methyl 3-(2,5-dioxopyrrol-1-yl)-4-methylthiophene-2-carboxylate
CID 2808337
methyl 4-hydroxy-2-methyl-1,1-dioxo-6-thiophen-2-ylthieno[2,3-e]thiazine-3-carboxylate
CID 54719486
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23852827
3-chloro-1-(3,5-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583005
dimethyl 2-cyano-3,5-dimethyl-7-thiophen-2-ylindolizine-6,8-dicarboxylate
CID 101187128
methyl 3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enoate
CID 169479932

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate (CID 2809916) is methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2cccs2)cc1N1C(=O)C=CC1=O.
What is the InChIKey of methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is OCJSEDSTCFVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S2/c1-19-14(18)13-8(15-11(16)4-5-12(15)17)7-10(21-13)9-3-2-6-20-9/h2-7H,1H3.
What are the key properties of methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate?
methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2809916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).