[8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate

C21H19NO3S — CID 2801920

IUPAC[8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate
SMILESCNC(=O)c1ccccc1Sc1cccc2cccc(COC(C)=O)c12
InChIInChI=1S/C21H19NO3S/c1-14(23)25-13-16-9-5-7-15-8-6-12-19(20(15)16)26-18-11-4-3-10-17(18)21(24)22-2/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyWQDNTWYRPMOBGO-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.41
Rot. Bonds5

About [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate

[8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate (PubChem CID 2801920) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate
PubChem CID2801920
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate
SMILESCNC(=O)c1ccccc1Sc1cccc2cccc(COC(C)=O)c12
InChIInChI=1S/C21H19NO3S/c1-14(23)25-13-16-9-5-7-15-8-6-12-19(20(15)16)26-18-11-4-3-10-17(18)21(24)22-2/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyWQDNTWYRPMOBGO-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate?
The IUPAC name of [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate (CID 2801920) is [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate?
The canonical SMILES for [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate is CNC(=O)c1ccccc1Sc1cccc2cccc(COC(C)=O)c12.
What is the InChIKey of [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate?
The InChIKey is WQDNTWYRPMOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14(23)25-13-16-9-5-7-15-8-6-12-19(20(15)16)26-18-11-4-3-10-17(18)21(24)22-2/h3-12H,13H2,1-2H3,(H,22,24).
What are the key properties of [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate?
[8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate has a molecular weight of 365.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(methylcarbamoyl)phenyl]sulfanylnaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 2801920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).