4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid

C13H19NO3S2 — CID 79149425

IUPAC4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)C(C)Sc1csc(C(=O)O)c1
InChIInChI=1S/C13H19NO3S2/c1-5-13(3,4)14-11(15)8(2)19-9-6-10(12(16)17)18-7-9/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyXNDAYZCYRAJWBI-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.23
Rot. Bonds6

About 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid

4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79149425) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
PubChem CID79149425
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
SMILESCCC(C)(C)NC(=O)C(C)Sc1csc(C(=O)O)c1
InChIInChI=1S/C13H19NO3S2/c1-5-13(3,4)14-11(15)8(2)19-9-6-10(12(16)17)18-7-9/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyXNDAYZCYRAJWBI-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79139170
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149156
4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149512
4-[1-(dimethylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79140339
2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60721401
2-[3-(aminomethyl)phenyl]sulfanyl-N-(2-methylbutan-2-yl)propanamide
CID 66356220
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid
CID 79149760
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
2-(2-amino-4-methylphenyl)sulfanyl-N-(2-methylbutan-2-yl)propanamide
CID 43302653
2-phenylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 133244491
N-(2-methylbutan-2-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
CID 75379262
4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid (CID 79149425) is 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid is CCC(C)(C)NC(=O)C(C)Sc1csc(C(=O)O)c1.
What is the InChIKey of 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is XNDAYZCYRAJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-5-13(3,4)14-11(15)8(2)19-9-6-10(12(16)17)18-7-9/h6-8H,5H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).