N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide

C16H14ClNO2S — CID 81267902

IUPACN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2C#CCCO)s1
InChIInChI=1S/C16H14ClNO2S/c1-11-5-8-15(21-11)16(20)18-14-10-13(17)7-6-12(14)4-2-3-9-19/h5-8,10,19H,3,9H2,1H3,(H,18,20)
InChIKeyRYJVONSTFUSKNZ-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.70
Rot. Bonds3

About N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 81267902) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
PubChem CID81267902
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2C#CCCO)s1
InChIInChI=1S/C16H14ClNO2S/c1-11-5-8-15(21-11)16(20)18-14-10-13(17)7-6-12(14)4-2-3-9-19/h5-8,10,19H,3,9H2,1H3,(H,18,20)
InChIKeyRYJVONSTFUSKNZ-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.70
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
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 81279965
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
CID 81270807
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-5-methylthiophene-2-carboxamide
CID 60803489
N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076895

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide (CID 81267902) is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cc(Cl)ccc2C#CCCO)s1.
What is the InChIKey of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is RYJVONSTFUSKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-11-5-8-15(21-11)16(20)18-14-10-13(17)7-6-12(14)4-2-3-9-19/h5-8,10,19H,3,9H2,1H3,(H,18,20).
What are the key properties of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide?
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 319.81 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 81267902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).