4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid

C16H19NO3S2 — CID 136550721

IUPAC4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(c1ccc(S(C)=O)cc1)N(C)Cc1csc(C(=O)O)c1
InChIInChI=1S/C16H19NO3S2/c1-11(13-4-6-14(7-5-13)22(3)20)17(2)9-12-8-15(16(18)19)21-10-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)
InChIKeyMJWLOJMAKIHIOM-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.38
Rot. Bonds6

About 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid

4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 136550721) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID136550721
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(c1ccc(S(C)=O)cc1)N(C)Cc1csc(C(=O)O)c1
InChIInChI=1S/C16H19NO3S2/c1-11(13-4-6-14(7-5-13)22(3)20)17(2)9-12-8-15(16(18)19)21-10-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)
InChIKeyMJWLOJMAKIHIOM-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 129403201
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine
CID 97160619
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 97160617
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
CID 98768521
4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80720286
5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377850
1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 111614240
N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide
CID 146083763
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
N-methyl-1-(4-methylsulfinylphenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 119932369
4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid
CID 84691257
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid (CID 136550721) is 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid is CC(c1ccc(S(C)=O)cc1)N(C)Cc1csc(C(=O)O)c1.
What is the InChIKey of 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MJWLOJMAKIHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-11(13-4-6-14(7-5-13)22(3)20)17(2)9-12-8-15(16(18)19)21-10-12/h4-8,10-11H,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 337.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).