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

C11H17NO2S2 — CID 103265848

IUPAC5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCSCCC(C)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C11H17NO2S2/c1-8(5-6-15-2)12-7-9-3-4-10(16-9)11(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)
InChIKeyBFAAFJAXYSCQJI-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.68
Rot. Bonds7

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

5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103265848) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103265848
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCSCCC(C)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C11H17NO2S2/c1-8(5-6-15-2)12-7-9-3-4-10(16-9)11(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)
InChIKeyBFAAFJAXYSCQJI-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Aminomethyl)thiophene-2-carboxylic acid hydrochloride
CID 70086882
8-(Thiophene-2-carbonylamino)octanoic acid
CID 10635685
2-[4-Methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 23316641
5-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 22350606
5-(Pyrrolidin-2-yl)thiophene-2-carboxylic acid hydrochloride
CID 47000651
5-[(Piperidin-1-yl)methyl]thiophene-2-carboxylic acid hydrochloride
CID 54595872
5-[(4-Methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid dihydrochloride
CID 132327533
5-(Tert-butylcarbamoyl)thiophene-2-carboxylic acid
CID 2314276
5-Methylsulfanyl-3-(thiophene-2-carbonylamino)pentanoic acid
CID 2819375
5-[(1-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623397
5-[(2-Phenylethylamino)methyl]thiophene-2-carboxylic acid
CID 6623434
5-{[(1-Methyl-3-phenylpropyl)amino]methyl}thiophene-2-carboxylic acid
CID 6623435

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103265848) is 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is CSCCC(C)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is BFAAFJAXYSCQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-8(5-6-15-2)12-7-9-3-4-10(16-9)11(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14).
What are the key properties of 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 259.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103265848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).