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

C15H19NO4S — CID 79978153

IUPACethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C15H19NO4S/c1-4-16(10-14(18)20-5-2)15(19)13-9-11(3)12(21-13)7-6-8-17/h9,17H,4-5,8,10H2,1-3H3
InChIKeyKUSJPWDKVFEEEU-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.43
Rot. Bonds5

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

ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate (PubChem CID 79978153) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
PubChem CID79978153
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nameethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C15H19NO4S/c1-4-16(10-14(18)20-5-2)15(19)13-9-11(3)12(21-13)7-6-8-17/h9,17H,4-5,8,10H2,1-3H3
InChIKeyKUSJPWDKVFEEEU-UHFFFAOYSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981893
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981931
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutyl)thiophene-2-carboxamide
CID 79990194
N-(2-amino-2-oxoethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 103103815
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 79977343
N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 79977762
5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide
CID 79997871
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate (CID 79978153) is ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate is CCOC(=O)CN(CC)C(=O)c1cc(C)c(C#CCO)s1.
What is the InChIKey of ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate?
The InChIKey is KUSJPWDKVFEEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-16(10-14(18)20-5-2)15(19)13-9-11(3)12(21-13)7-6-8-17/h9,17H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate?
ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate has a molecular weight of 309.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 79978153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).