methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate

C13H22N2O4S2 — CID 103417847

IUPACmethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H22N2O4S2/c1-8(2)6-7-15(3)12-11(21(5,17)18)9(14)10(20-12)13(16)19-4/h8H,6-7,14H2,1-5H3
InChIKeyGTUJYIKRBHNHBX-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.00
Rot. Bonds6

About methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate

methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 103417847) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate
PubChem CID103417847
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H22N2O4S2/c1-8(2)6-7-15(3)12-11(21(5,17)18)9(14)10(20-12)13(16)19-4/h8H,6-7,14H2,1-5H3
InChIKeyGTUJYIKRBHNHBX-UHFFFAOYSA-N
XLogP2.00
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-methyl-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103417812
methyl 3-amino-5-(dimethylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103420197
methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
CID 103417875
ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 103417825
3-amino-4-methylsulfonyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
CID 103422827
3-amino-5-[ethyl(methyl)amino]-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103420941
3-amino-4-methoxy-5-[methyl(3-methylbutyl)amino]-N-propylthiophene-2-carboxamide
CID 103417899
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425062
4-amino-2-[methyl(3-methylbutyl)amino]-5-(2-methylpropanoyl)thiophene-3-carboxamide
CID 103417879
3-amino-4-cyclopropyl-N,N-dimethyl-5-[methyl(3-methylbutyl)amino]thiophene-2-carboxamide
CID 103417843
ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425653
3-amino-N-cyclopropyl-5-[ethyl(methyl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103420942

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate (CID 103417847) is methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate is COC(=O)c1sc(N(C)CCC(C)C)c(S(C)(=O)=O)c1N.
What is the InChIKey of methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is GTUJYIKRBHNHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-8(2)6-7-15(3)12-11(21(5,17)18)9(14)10(20-12)13(16)19-4/h8H,6-7,14H2,1-5H3.
What are the key properties of methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate?
methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 103417847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).