N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide

C17H17NO2S — CID 81287512

IUPACN-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C#CCO)ccc1NC(=O)c1ccc(C)s1
InChIInChI=1S/C17H17NO2S/c1-3-14-11-13(5-4-10-19)7-8-15(14)18-17(20)16-9-6-12(2)21-16/h6-9,11,19H,3,10H2,1-2H3,(H,18,20)
InChIKeyAVOZTFAFNXFEBR-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.22
Rot. Bonds3

About N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide

N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 81287512) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
PubChem CID81287512
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameN-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
SMILESCCc1cc(C#CCO)ccc1NC(=O)c1ccc(C)s1
InChIInChI=1S/C17H17NO2S/c1-3-14-11-13(5-4-10-19)7-8-15(14)18-17(20)16-9-6-12(2)21-16/h6-9,11,19H,3,10H2,1-2H3,(H,18,20)
InChIKeyAVOZTFAFNXFEBR-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-5-methylthiophene-2-carboxamide
CID 60803489
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 81292049
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpentanamide
CID 81292394
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]heptanamide
CID 114753322
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81287490
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]thiadiazole-5-carboxamide
CID 65215724
N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076895
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81267902
N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 62105815
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]oxolane-3-carboxamide
CID 81293122
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropanamide
CID 81292122
3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812002

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide (CID 81287512) is N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide is CCc1cc(C#CCO)ccc1NC(=O)c1ccc(C)s1.
What is the InChIKey of N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is AVOZTFAFNXFEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-3-14-11-13(5-4-10-19)7-8-15(14)18-17(20)16-9-6-12(2)21-16/h6-9,11,19H,3,10H2,1-2H3,(H,18,20).
What are the key properties of N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 81287512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).