methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate

C14H21NO4S2 — CID 102748837

IUPACmethyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCCCCC1C
InChIInChI=1S/C14H21NO4S2/c1-10-9-20-12(14(16)19-3)13(10)21(17,18)15-8-6-4-5-7-11(15)2/h9,11H,4-8H2,1-3H3
InChIKeyHDALFBWFBBGGEG-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.80
Rot. Bonds3

About methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate

methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 102748837) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID102748837
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCCCCC1C
InChIInChI=1S/C14H21NO4S2/c1-10-9-20-12(14(16)19-3)13(10)21(17,18)15-8-6-4-5-7-11(15)2/h9,11H,4-8H2,1-3H3
InChIKeyHDALFBWFBBGGEG-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120874742
methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102749517
methyl 4-methyl-3-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylate
CID 86818265
3-(2-carbamoylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748132
methyl 3-[cyclopentyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102747971
methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120874977
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102794951
methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102794941
methyl 4-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 106313476
methyl 4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylate
CID 102747997
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate (CID 102748837) is methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N1CCCCCC1C.
What is the InChIKey of methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is HDALFBWFBBGGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-10-9-20-12(14(16)19-3)13(10)21(17,18)15-8-6-4-5-7-11(15)2/h9,11H,4-8H2,1-3H3.
What are the key properties of methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate?
methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 102748837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).