3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide

C15H11ClFNO2S — CID 103404140

IUPAC3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2ccc(C#CCO)c(F)c2)c1Cl
InChIInChI=1S/C15H11ClFNO2S/c1-9-8-21-14(13(9)16)15(20)18-11-5-4-10(3-2-6-19)12(17)7-11/h4-5,7-8,19H,6H2,1H3,(H,18,20)
InChIKeyHSZUXONRNOWVDJ-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.45
Rot. Bonds2

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

3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide (PubChem CID 103404140) has the molecular formula C15H11ClFNO2S and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
PubChem CID103404140
Molecular FormulaC15H11ClFNO2S
Molecular Weight323.78 g/mol
Exact Mass323.02
IUPAC Name3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2ccc(C#CCO)c(F)c2)c1Cl
InChIInChI=1S/C15H11ClFNO2S/c1-9-8-21-14(13(9)16)15(20)18-11-5-4-10(3-2-6-19)12(17)7-11/h4-5,7-8,19H,6H2,1H3,(H,18,20)
InChIKeyHSZUXONRNOWVDJ-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.45
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

3-chloro-N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404080
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404204
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 65432952
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404208
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 65433519
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797802
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 65437435
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100
5-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbenzoic acid
CID 103400124
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65434492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide (CID 103404140) is 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)Nc2ccc(C#CCO)c(F)c2)c1Cl.
What is the InChIKey of 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is HSZUXONRNOWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2S/c1-9-8-21-14(13(9)16)15(20)18-11-5-4-10(3-2-6-19)12(17)7-11/h4-5,7-8,19H,6H2,1H3,(H,18,20).
What are the key properties of 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide?
3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103404140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).