methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate

C7H9NO4S2 — CID 2778572

IUPACmethyl 3-amino-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(C)(=O)=O)c1N
InChIInChI=1S/C7H9NO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,8H2,1-2H3
InChIKeyZFMCGKFMQDQBLY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.52
Rot. Bonds2

About methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate

methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 2778572) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfonylthiophene-2-carboxylate
PubChem CID2778572
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Namemethyl 3-amino-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(C)(=O)=O)c1N
InChIInChI=1S/C7H9NO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,8H2,1-2H3
InChIKeyZFMCGKFMQDQBLY-UHFFFAOYSA-N
XLogP0.52
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
CID 2778568
methyl 3-amino-4-chlorothiophene-2-carboxylate
CID 22139844
methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
CID 166081388
methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate
CID 83971360
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 3-amino-5-(dimethylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103420197
4-amino-2-methoxycarbonylthiophene-3-carboxylic acid;hydrochloride
CID 71651235
methyl 3-amino-4-(2,5-dimethylphenyl)thiophene-2-carboxylate
CID 83971378
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid
CID 2778522
methyl 3-chlorosulfonyl-4-methoxythiophene-2-carboxylate
CID 18434811

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate (CID 2778572) is methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate is COC(=O)c1scc(S(C)(=O)=O)c1N.
What is the InChIKey of methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is ZFMCGKFMQDQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,8H2,1-2H3.
What are the key properties of methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate?
methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2778572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).