5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide

C16H15NO3S — CID 79692599

IUPAC5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2csc(C#CCCO)c2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-14-7-5-13(6-8-14)17-16(19)12-10-15(21-11-12)4-2-3-9-18/h5-8,10-11,18H,3,9H2,1H3,(H,17,19)
InChIKeyLZHSPGCDRHSMEO-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.74
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide (PubChem CID 79692599) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide
PubChem CID79692599
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2csc(C#CCCO)c2)cc1
InChIInChI=1S/C16H15NO3S/c1-20-14-7-5-13(6-8-14)17-16(19)12-10-15(21-11-12)4-2-3-9-18/h5-8,10-11,18H,3,9H2,1H3,(H,17,19)
InChIKeyLZHSPGCDRHSMEO-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.74
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-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600
N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 107629697
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692620
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
CID 79696062
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
CID 79696690
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybenzamide
CID 60803282
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide (CID 79692599) is 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide is COc1ccc(NC(=O)c2csc(C#CCCO)c2)cc1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide?
The InChIKey is LZHSPGCDRHSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-14-7-5-13(6-8-14)17-16(19)12-10-15(21-11-12)4-2-3-9-18/h5-8,10-11,18H,3,9H2,1H3,(H,17,19).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 79692599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).