methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

C11H15NO5S2 — CID 102794941

IUPACmethyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CC(CO)C1
InChIInChI=1S/C11H15NO5S2/c1-7-6-18-9(11(14)17-2)10(7)19(15,16)12-3-8(4-12)5-13/h6,8,13H,3-5H2,1-2H3
InChIKeyFVSVPBZPVYHXEU-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.46
Rot. Bonds4

About methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (PubChem CID 102794941) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
PubChem CID102794941
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Namemethyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CC(CO)C1
InChIInChI=1S/C11H15NO5S2/c1-7-6-18-9(11(14)17-2)10(7)19(15,16)12-3-8(4-12)5-13/h6,8,13H,3-5H2,1-2H3
InChIKeyFVSVPBZPVYHXEU-UHFFFAOYSA-N
XLogP0.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methylthiophene-2-carboxylate
CID 102747496
methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120874977
methyl 4-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 106313476
methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102749517
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013
methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate
CID 102748837
methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120874742
3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102956770
methyl 3-(carbamoylsulfamoyl)-4-methylthiophene-2-carboxylate
CID 140994408
methyl 3-[cyclopentyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102747971
methyl 3-[[1-(hydroxymethyl)cyclobutyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749359
methyl 4-methyl-3-[(1-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 102748004

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (CID 102794941) is methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N1CC(CO)C1.
What is the InChIKey of methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The InChIKey is FVSVPBZPVYHXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-7-6-18-9(11(14)17-2)10(7)19(15,16)12-3-8(4-12)5-13/h6,8,13H,3-5H2,1-2H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102794941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).