N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide

C13H17NO3S — CID 81062453

IUPACN-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
SMILESCCOCCN(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-3-17-9-7-14(2)13(16)12-11(5-4-8-15)6-10-18-12/h6,10,15H,3,7-9H2,1-2H3
InChIKeyXOWKYQVFEAQNMS-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.20
Rot. Bonds5

About N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide

N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide (PubChem CID 81062453) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
PubChem CID81062453
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
SMILESCCOCCN(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-3-17-9-7-14(2)13(16)12-11(5-4-8-15)6-10-18-12/h6,10,15H,3,7-9H2,1-2H3
InChIKeyXOWKYQVFEAQNMS-UHFFFAOYSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 106917655
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63796409
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 63797469
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
CID 63798419
3-(3-hydroxyprop-1-ynyl)-N-[2-(2-methoxyethoxy)ethyl]thiophene-2-carboxamide
CID 63796096
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
CID 63836480
N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63798421
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 112663407
N-(2-cyanoethyl)-3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63797540
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide (CID 81062453) is N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide is CCOCCN(C)C(=O)c1sccc1C#CCO.
What is the InChIKey of N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
The InChIKey is XOWKYQVFEAQNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-17-9-7-14(2)13(16)12-11(5-4-8-15)6-10-18-12/h6,10,15H,3,7-9H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 81062453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).