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

C16H14ClNO2S — CID 106862551

IUPAC2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2sccc2C#CCO)c(Cl)c1
InChIInChI=1S/C16H14ClNO2S/c1-11-4-5-13(14(17)9-11)16(20)18-10-15-12(3-2-7-19)6-8-21-15/h4-6,8-9,19H,7,10H2,1H3,(H,18,20)
InChIKeyFGFJPGAENNIAKW-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.98
Rot. Bonds3

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

2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide (PubChem CID 106862551) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
PubChem CID106862551
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2sccc2C#CCO)c(Cl)c1
InChIInChI=1S/C16H14ClNO2S/c1-11-4-5-13(14(17)9-11)16(20)18-10-15-12(3-2-7-19)6-8-21-15/h4-6,8-9,19H,7,10H2,1H3,(H,18,20)
InChIKeyFGFJPGAENNIAKW-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide (CID 106862551) is 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2sccc2C#CCO)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
The InChIKey is FGFJPGAENNIAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-11-4-5-13(14(17)9-11)16(20)18-10-15-12(3-2-7-19)6-8-21-15/h4-6,8-9,19H,7,10H2,1H3,(H,18,20).
What are the key properties of 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide has a molecular weight of 319.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 106862551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).