N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide

C16H15NO2S — CID 60803351

IUPACN-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccccc1C#CCCO
InChIInChI=1S/C16H15NO2S/c1-12-9-11-20-15(12)16(19)17-14-8-3-2-6-13(14)7-4-5-10-18/h2-3,6,8-9,11,18H,5,10H2,1H3,(H,17,19)
InChIKeyLSZFAKHZEFVWTE-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.04
Rot. Bonds3

About N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide

N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 60803351) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID60803351
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccccc1C#CCCO
InChIInChI=1S/C16H15NO2S/c1-12-9-11-20-15(12)16(19)17-14-8-3-2-6-13(14)7-4-5-10-18/h2-3,6,8-9,11,18H,5,10H2,1H3,(H,17,19)
InChIKeyLSZFAKHZEFVWTE-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.04
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-[2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 60803179
3-methyl-N-(2-methylphenyl)thiophene-2-carboxamide
CID 8714089
N-[2-(4-hydroxybut-1-ynyl)phenyl]thiophene-3-carboxamide
CID 54923100
N-(2-ethylphenyl)-3-methylthiophene-2-carboxamide
CID 8839481
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylthiophene-2-carboxamide
CID 82766055
2-acetamido-N-[2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 54923051
N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 60804032
3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 81268460
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 54922386
N-[2-(chloromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 114298265
N-[2-(aminomethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 64894662
3-methyl-N-[2-(methylsulfinylmethyl)phenyl]thiophene-2-carboxamide
CID 86815311

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide (CID 60803351) is N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccccc1C#CCCO.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is LSZFAKHZEFVWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12-9-11-20-15(12)16(19)17-14-8-3-2-6-13(14)7-4-5-10-18/h2-3,6,8-9,11,18H,5,10H2,1H3,(H,17,19).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 60803351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).