methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate

C13H20N2O4S2 — CID 120874977

IUPACmethyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCNCC1CCN(S(=O)(=O)c2c(C)csc2C(=O)OC)C1
InChIInChI=1S/C13H20N2O4S2/c1-9-8-20-11(13(16)19-3)12(9)21(17,18)15-5-4-10(7-15)6-14-2/h8,10,14H,4-7H2,1-3H3
InChIKeyAYASGPYLCGTUSK-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.07
Rot. Bonds5

About methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 120874977) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID120874977
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Namemethyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCNCC1CCN(S(=O)(=O)c2c(C)csc2C(=O)OC)C1
InChIInChI=1S/C13H20N2O4S2/c1-9-8-20-11(13(16)19-3)12(9)21(17,18)15-5-4-10(7-15)6-14-2/h8,10,14H,4-7H2,1-3H3
InChIKeyAYASGPYLCGTUSK-UHFFFAOYSA-N
XLogP1.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102794941
methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methylthiophene-2-carboxylate
CID 102747496
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013
methyl 4-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 106313476
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102749517
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749382
3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102956770
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
1-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978472

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate (CID 120874977) is methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate is CNCC1CCN(S(=O)(=O)c2c(C)csc2C(=O)OC)C1.
What is the InChIKey of methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is AYASGPYLCGTUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-8-20-11(13(16)19-3)12(9)21(17,18)15-5-4-10(7-15)6-14-2/h8,10,14H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 120874977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).