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

C15H20N2O3S — CID 106346955

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(C)C)sc1C#CCCO
InChIInChI=1S/C15H20N2O3S/c1-9(2)13(14(16)19)17-15(20)12-8-10(3)11(21-12)6-4-5-7-18/h8-9,13,18H,5,7H2,1-3H3,(H2,16,19)(H,17,20)
InChIKeyMIPPUPMWBVGTMH-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.03
Rot. Bonds5

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

N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 106346955) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID106346955
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(C)C)sc1C#CCCO
InChIInChI=1S/C15H20N2O3S/c1-9(2)13(14(16)19)17-15(20)12-8-10(3)11(21-12)6-4-5-7-18/h8-9,13,18H,5,7H2,1-3H3,(H2,16,19)(H,17,20)
InChIKeyMIPPUPMWBVGTMH-UHFFFAOYSA-N
XLogP1.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide (CID 106346955) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NC(C(N)=O)C(C)C)sc1C#CCCO.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is MIPPUPMWBVGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(2)13(14(16)19)17-15(20)12-8-10(3)11(21-12)6-4-5-7-18/h8-9,13,18H,5,7H2,1-3H3,(H2,16,19)(H,17,20).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.03, 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)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 106346955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).