methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate

C11H11NO4S2 — CID 2778579

IUPACmethyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1
InChIInChI=1S/C11H11NO4S2/c1-16-11(13)10-9(12-5-3-4-6-12)8(7-17-10)18(2,14)15/h3-7H,1-2H3
InChIKeyTVNYYCVLLAIJTP-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.73
Rot. Bonds3

About methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate

methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 2778579) has the molecular formula C11H11NO4S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID2778579
Molecular FormulaC11H11NO4S2
Molecular Weight285.35 g/mol
Exact Mass285.01
IUPAC Namemethyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1
InChIInChI=1S/C11H11NO4S2/c1-16-11(13)10-9(12-5-3-4-6-12)8(7-17-10)18(2,14)15/h3-7H,1-2H3
InChIKeyTVNYYCVLLAIJTP-UHFFFAOYSA-N
XLogP1.73
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CID 2776534
4-methyl-3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid
CID 3481483
methyl 3-{2-[(methylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 3739388
cyanomethyl 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylate
CID 4358873
methyl 4-(tert-butylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 2819505
methyl 3-{3-[2-(dimethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-4-methyl-2-thiophenecarboxylate
CID 4219415
methyl 3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 522560
methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 2777655
Ethyl 5-benzylsulfanyl-4-propan-2-ylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
CID 2820070
methyl 4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylate
CID 6623413
Methyl 4-methyl-3-(pyrrol-1-yl)thiophene-2-carboxylate
CID 2807914
Methyl 3-[(2-fluoro-5-pyrrol-1-ylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 56349990

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate (CID 2778579) is methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate is COC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1.
What is the InChIKey of methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is TVNYYCVLLAIJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S2/c1-16-11(13)10-9(12-5-3-4-6-12)8(7-17-10)18(2,14)15/h3-7H,1-2H3.
What are the key properties of methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate?
methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2778579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).