ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate

C14H17NO4S — CID 79981948

IUPACethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C14H17NO4S/c1-4-19-14(18)10(3)15-13(17)12-8-9(2)11(20-12)6-5-7-16/h8,10,16H,4,7H2,1-3H3,(H,15,17)
InChIKeyVACZQHBQQWGSDF-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.08
Rot. Bonds4

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

ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate (PubChem CID 79981948) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
PubChem CID79981948
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C14H17NO4S/c1-4-19-14(18)10(3)15-13(17)12-8-9(2)11(20-12)6-5-7-16/h8,10,16H,4,7H2,1-3H3,(H,15,17)
InChIKeyVACZQHBQQWGSDF-UHFFFAOYSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.08
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

methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
CID 79976654
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
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
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
N-(3-ethylpentan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977682
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 79977534
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate (CID 79981948) is ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1cc(C)c(C#CCO)s1.
What is the InChIKey of ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
The InChIKey is VACZQHBQQWGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-19-14(18)10(3)15-13(17)12-8-9(2)11(20-12)6-5-7-16/h8,10,16H,4,7H2,1-3H3,(H,15,17).
What are the key properties of ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate?
ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate has a molecular weight of 295.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 79981948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).