N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide

C17H19NO2S — CID 134225429

IUPACN-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide
SMILESC=CCC(CO)(CC=C)NC(=O)c1ccc(C#CS)cc1
InChIInChI=1S/C17H19NO2S/c1-3-10-17(13-19,11-4-2)18-16(20)15-7-5-14(6-8-15)9-12-21/h3-8,19,21H,1-2,10-11,13H2,(H,18,20)
InChIKeyDJSOASQVGLGVEI-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.54
Rot. Bonds7

About N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide

N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide (PubChem CID 134225429) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide
PubChem CID134225429
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide
SMILESC=CCC(CO)(CC=C)NC(=O)c1ccc(C#CS)cc1
InChIInChI=1S/C17H19NO2S/c1-3-10-17(13-19,11-4-2)18-16(20)15-7-5-14(6-8-15)9-12-21/h3-8,19,21H,1-2,10-11,13H2,(H,18,20)
InChIKeyDJSOASQVGLGVEI-UHFFFAOYSA-N
XLogP2.54
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide?
The IUPAC name of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide (CID 134225429) is N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide?
The canonical SMILES for N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide is C=CCC(CO)(CC=C)NC(=O)c1ccc(C#CS)cc1.
What is the InChIKey of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide?
The InChIKey is DJSOASQVGLGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-10-17(13-19,11-4-2)18-16(20)15-7-5-14(6-8-15)9-12-21/h3-8,19,21H,1-2,10-11,13H2,(H,18,20).
What are the key properties of N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide?
N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide has a molecular weight of 301.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)hepta-1,6-dien-4-yl]-4-(2-sulfanylethynyl)benzamide is sourced from PubChem (CID 134225429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).