N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide

C14H19N3O2S — CID 106346971

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(C)C)sc1C#CCN
InChIInChI=1S/C14H19N3O2S/c1-8(2)12(13(16)18)17-14(19)11-7-9(3)10(20-11)5-4-6-15/h7-8,12H,6,15H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyMWIPNILEAOQPTG-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.61
Rot. Bonds4

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 106346971) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID106346971
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(C)C)sc1C#CCN
InChIInChI=1S/C14H19N3O2S/c1-8(2)12(13(16)18)17-14(19)11-7-9(3)10(20-11)5-4-6-15/h7-8,12H,6,15H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyMWIPNILEAOQPTG-UHFFFAOYSA-N
XLogP0.61
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.61
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

N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346955
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
CID 79976654
5-(3-aminoprop-1-ynyl)-N-(dicyclopropylmethyl)-4-methylthiophene-2-carboxamide
CID 79990489
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methylpentyl)thiophene-2-carboxamide
CID 79990142
5-(3-aminoprop-1-ynyl)-4-methyl-N-(1-thiophen-2-ylpropyl)thiophene-2-carboxamide
CID 79998080
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 79998077
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 79990424
5-(3-aminoprop-1-ynyl)-4-methyl-N-(1-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 79977285
5-(3-aminoprop-1-ynyl)-N-(1-methoxypentan-2-yl)-4-methylthiophene-2-carboxamide
CID 79990327
5-(3-aminoprop-1-ynyl)-N-cyclopentyl-4-methylthiophene-2-carboxamide
CID 79989786
5-(3-aminoprop-1-ynyl)-N-(2,2-dicyclopropylethyl)-4-methylthiophene-2-carboxamide
CID 79998554
5-(3-aminoprop-1-ynyl)-N-(2-ethylphenyl)-4-methylthiophene-2-carboxamide
CID 79977855

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 106346971) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NC(C(N)=O)C(C)C)sc1C#CCN.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is MWIPNILEAOQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-8(2)12(13(16)18)17-14(19)11-7-9(3)10(20-11)5-4-6-15/h7-8,12H,6,15H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 0.61, 4 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)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 106346971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).