4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide

C18H16N2OS — CID 31289054

IUPAC4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide
SMILESCSCc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C18H16N2OS/c1-22-12-13-7-9-15(10-8-13)18(21)20-16-6-2-4-14-5-3-11-19-17(14)16/h2-11H,12H2,1H3,(H,20,21)
InChIKeyNVEPOGQUIIGSDW-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.35
Rot. Bonds4

About 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide

4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide (PubChem CID 31289054) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide
PubChem CID31289054
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide
SMILESCSCc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C18H16N2OS/c1-22-12-13-7-9-15(10-8-13)18(21)20-16-6-2-4-14-5-3-11-19-17(14)16/h2-11H,12H2,1H3,(H,20,21)
InChIKeyNVEPOGQUIIGSDW-UHFFFAOYSA-N
XLogP4.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide?
The IUPAC name of 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide (CID 31289054) is 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide?
The canonical SMILES for 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide is CSCc1ccc(C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide?
The InChIKey is NVEPOGQUIIGSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-22-12-13-7-9-15(10-8-13)18(21)20-16-6-2-4-14-5-3-11-19-17(14)16/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide?
4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide has a molecular weight of 308.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 31289054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).