N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C19H21NO2S — CID 42950887

IUPACN-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C1CCCO1
InChIInChI=1S/C19H21NO2S/c1-12(16-7-4-10-22-16)20-19(21)17-11-14-9-8-13-5-2-3-6-15(13)18(14)23-17/h2-3,5-6,11-12,16H,4,7-10H2,1H3,(H,20,21)
InChIKeyKANHLHYXGZLNKY-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.81
Rot. Bonds3

About N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 42950887) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID42950887
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC NameN-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C1CCCO1
InChIInChI=1S/C19H21NO2S/c1-12(16-7-4-10-22-16)20-19(21)17-11-14-9-8-13-5-2-3-6-15(13)18(14)23-17/h2-3,5-6,11-12,16H,4,7-10H2,1H3,(H,20,21)
InChIKeyKANHLHYXGZLNKY-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 42950887) is N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CC(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C1CCCO1.
What is the InChIKey of N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is KANHLHYXGZLNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-12(16-7-4-10-22-16)20-19(21)17-11-14-9-8-13-5-2-3-6-15(13)18(14)23-17/h2-3,5-6,11-12,16H,4,7-10H2,1H3,(H,20,21).
What are the key properties of N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 42950887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).