2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide

C15H11ClFNO2S — CID 81454874

IUPAC2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1cc(C#CCO)cs1)c1cccc(F)c1Cl
InChIInChI=1S/C15H11ClFNO2S/c16-14-12(4-1-5-13(14)17)15(20)18-8-11-7-10(9-21-11)3-2-6-19/h1,4-5,7,9,19H,6,8H2,(H,18,20)
InChIKeyQRZRRIQAXMIYMG-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide

2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide (PubChem CID 81454874) has the molecular formula C15H11ClFNO2S and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
PubChem CID81454874
Molecular FormulaC15H11ClFNO2S
Molecular Weight323.78 g/mol
Exact Mass323.02
IUPAC Name2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1cc(C#CCO)cs1)c1cccc(F)c1Cl
InChIInChI=1S/C15H11ClFNO2S/c16-14-12(4-1-5-13(14)17)15(20)18-8-11-7-10(9-21-11)3-2-6-19/h1,4-5,7,9,19H,6,8H2,(H,18,20)
InChIKeyQRZRRIQAXMIYMG-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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

2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 104772919
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463
2-chloro-3-fluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102821048
4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
CID 107672392
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzamide
CID 80979266
2,5-dibromo-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963929
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394215
2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
2-chloro-3-fluoro-N-hex-5-ynylbenzamide
CID 103757958
N-[[2-(aminomethyl)phenyl]methyl]-2-chloro-3-fluorobenzamide
CID 81461744

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide (CID 81454874) is 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide is O=C(NCc1cc(C#CCO)cs1)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The InChIKey is QRZRRIQAXMIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2S/c16-14-12(4-1-5-13(14)17)15(20)18-8-11-7-10(9-21-11)3-2-6-19/h1,4-5,7,9,19H,6,8H2,(H,18,20).
What are the key properties of 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide has a molecular weight of 323.78 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 81454874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).