5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

C12H19NO3S2 — CID 103267857

IUPAC5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC(C)CCS(C)=O
InChIInChI=1S/C12H19NO3S2/c1-8(4-5-18(3)16)13-7-10-6-11(12(14)15)17-9(10)2/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyNRRXIRMHNUZDTH-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.00
Rot. Bonds7

About 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103267857) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103267857
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC(C)CCS(C)=O
InChIInChI=1S/C12H19NO3S2/c1-8(4-5-18(3)16)13-7-10-6-11(12(14)15)17-9(10)2/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyNRRXIRMHNUZDTH-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265008
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103264952
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103257456

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103267857) is 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC(C)CCS(C)=O.
What is the InChIKey of 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is NRRXIRMHNUZDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-8(4-5-18(3)16)13-7-10-6-11(12(14)15)17-9(10)2/h6,8,13H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103267857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).