dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate

C16H13NO4S2 — CID 102258239

IUPACdimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C16H13NO4S2/c1-20-15(18)13-11(9-5-3-7-22-9)12(10-6-4-8-23-10)14(17-13)16(19)21-2/h3-8,17H,1-2H3
InChIKeyCDARPKOAXULHJM-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.04
Rot. Bonds4

About dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate

dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate (PubChem CID 102258239) has the molecular formula C16H13NO4S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
PubChem CID102258239
Molecular FormulaC16H13NO4S2
Molecular Weight347.42 g/mol
Exact Mass347.03
IUPAC Namedimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C16H13NO4S2/c1-20-15(18)13-11(9-5-3-7-22-9)12(10-6-4-8-23-10)14(17-13)16(19)21-2/h3-8,17H,1-2H3
InChIKeyCDARPKOAXULHJM-UHFFFAOYSA-N
XLogP4.04
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
methyl 2-amino-5-propan-2-yl-4-thiophen-2-ylthiophene-3-carboxylate
CID 82028184
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 23911303
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819151
5-chloro-N-(2-methoxyethyl)-3-thiophen-2-yl-1H-indole-2-carboxamide
CID 174358730
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
methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 124561522
dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 11004400

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate (CID 102258239) is dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(-c2cccs2)c1-c1cccs1.
What is the InChIKey of dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is CDARPKOAXULHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S2/c1-20-15(18)13-11(9-5-3-7-22-9)12(10-6-4-8-23-10)14(17-13)16(19)21-2/h3-8,17H,1-2H3.
What are the key properties of dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 347.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102258239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).