N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C13H17NO3S — CID 79981931

IUPACN-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCCN(CCO)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C13H17NO3S/c1-3-14(6-8-16)13(17)12-9-10(2)11(18-12)5-4-7-15/h9,15-16H,3,6-8H2,1-2H3
InChIKeyVBSVIXHNBWXUON-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.85
Rot. Bonds4

About N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79981931) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79981931
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCCN(CCO)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C13H17NO3S/c1-3-14(6-8-16)13(17)12-9-10(2)11(18-12)5-4-7-15/h9,15-16H,3,6-8H2,1-2H3
InChIKeyVBSVIXHNBWXUON-UHFFFAOYSA-N
XLogP0.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutyl)thiophene-2-carboxamide
CID 79990194
ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
CID 79978153
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
N-(2-amino-2-oxoethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 103103815
N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976966
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-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981908

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79981931) is N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is CCN(CCO)C(=O)c1cc(C)c(C#CCO)s1.
What is the InChIKey of N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is VBSVIXHNBWXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-14(6-8-16)13(17)12-9-10(2)11(18-12)5-4-7-15/h9,15-16H,3,6-8H2,1-2H3.
What are the key properties of N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79981931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).