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

C14H18N2O3S — CID 106098187

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)CC(N)=O)sc1C#CCO
InChIInChI=1S/C14H18N2O3S/c1-9-7-11(20-10(9)5-4-6-17)13(19)16-14(2,3)8-12(15)18/h7,17H,6,8H2,1-3H3,(H2,15,18)(H,16,19)
InChIKeyHTBQLBQQGAPLPS-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.78
Rot. Bonds4

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

N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 106098187) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID106098187
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)CC(N)=O)sc1C#CCO
InChIInChI=1S/C14H18N2O3S/c1-9-7-11(20-10(9)5-4-6-17)13(19)16-14(2,3)8-12(15)18/h7,17H,6,8H2,1-3H3,(H2,15,18)(H,16,19)
InChIKeyHTBQLBQQGAPLPS-UHFFFAOYSA-N
XLogP0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.78
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

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide
CID 79978044
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106279776
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
N-(2,6-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976223
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 79990424
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
CID 79976654
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 79977484

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 106098187) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NC(C)(C)CC(N)=O)sc1C#CCO.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is HTBQLBQQGAPLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-7-11(20-10(9)5-4-6-17)13(19)16-14(2,3)8-12(15)18/h7,17H,6,8H2,1-3H3,(H2,15,18)(H,16,19).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 106098187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).