N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C14H18N2O3S — CID 106346941

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1sccc1C#CCCO)C(N)=O
InChIInChI=1S/C14H18N2O3S/c1-9(2)11(13(15)18)16-14(19)12-10(6-8-20-12)5-3-4-7-17/h6,8-9,11,17H,4,7H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyDYBLIFKRJJIVKF-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.72
Rot. Bonds5

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 106346941) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID106346941
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1sccc1C#CCCO)C(N)=O
InChIInChI=1S/C14H18N2O3S/c1-9(2)11(13(15)18)16-14(19)12-10(6-8-20-12)5-3-4-7-17/h6,8-9,11,17H,4,7H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyDYBLIFKRJJIVKF-UHFFFAOYSA-N
XLogP0.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(1-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 63796920
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
N-(1-cyclopropylbutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63995980
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate
CID 55239547
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508
3-(4-hydroxybut-1-ynyl)-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 63797263
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346955
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
CID 55239540
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 106346941) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CC(C)C(NC(=O)c1sccc1C#CCCO)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is DYBLIFKRJJIVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(2)11(13(15)18)16-14(19)12-10(6-8-20-12)5-3-4-7-17/h6,8-9,11,17H,4,7H2,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 106346941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).