methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate

C15H19NO4S — CID 79976654

IUPACmethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)c(C#CCO)s1)C(C)C
InChIInChI=1S/C15H19NO4S/c1-9(2)13(15(19)20-4)16-14(18)12-8-10(3)11(21-12)6-5-7-17/h8-9,13,17H,7H2,1-4H3,(H,16,18)
InChIKeyUHBJBPGLAPUNON-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate

methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 79976654) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
PubChem CID79976654
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)c(C#CCO)s1)C(C)C
InChIInChI=1S/C15H19NO4S/c1-9(2)13(15(19)20-4)16-14(18)12-8-10(3)11(21-12)6-5-7-17/h8-9,13,17H,7H2,1-4H3,(H,16,18)
InChIKeyUHBJBPGLAPUNON-UHFFFAOYSA-N
XLogP1.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346955
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346971
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 79977484
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide
CID 106021608
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
N-(2,6-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976223
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylcyclohexyl)thiophene-2-carboxamide
CID 79981155
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate (CID 79976654) is methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(C)c(C#CCO)s1)C(C)C.
What is the InChIKey of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is UHBJBPGLAPUNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9(2)13(15(19)20-4)16-14(18)12-8-10(3)11(21-12)6-5-7-17/h8-9,13,17H,7H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 309.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 79976654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).