N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C15H11ClFNO2S — CID 79692620

IUPACN-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1csc(C#CCCO)c1
InChIInChI=1S/C15H11ClFNO2S/c16-13-8-11(17)4-5-14(13)18-15(20)10-7-12(21-9-10)3-1-2-6-19/h4-5,7-9,19H,2,6H2,(H,18,20)
InChIKeyKIGRUADWDWTYIX-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.53
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 79692620) has the molecular formula C15H11ClFNO2S and a molecular weight of 323.78 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID79692620
Molecular FormulaC15H11ClFNO2S
Molecular Weight323.78 g/mol
Exact Mass323.02
IUPAC NameN-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1csc(C#CCCO)c1
InChIInChI=1S/C15H11ClFNO2S/c16-13-8-11(17)4-5-14(13)18-15(20)10-7-12(21-9-10)3-1-2-6-19/h4-5,7-9,19H,2,6H2,(H,18,20)
InChIKeyKIGRUADWDWTYIX-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.53
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-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 107629697
N-(2,4-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696601
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
CID 79683623
5-(3-hydroxyprop-1-ynyl)-N-(2,3,4-trifluorophenyl)thiophene-3-carboxamide
CID 79692399
N-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600
5-(4-hydroxybut-1-ynyl)-N-(4-methoxyphenyl)thiophene-3-carboxamide
CID 79692599
N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692432
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
N-(2-chloro-4-fluorophenyl)thiophene-3-carboxamide
CID 30273412
N-(2-chloro-4-fluorophenyl)-4-(2-phenylethynyl)benzamide
CID 24534991
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 79692620) is N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is O=C(Nc1ccc(F)cc1Cl)c1csc(C#CCCO)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is KIGRUADWDWTYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2S/c16-13-8-11(17)4-5-14(13)18-15(20)10-7-12(21-9-10)3-1-2-6-19/h4-5,7-9,19H,2,6H2,(H,18,20).
What are the key properties of N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79692620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).