[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate

C19H15Cl2NO4S — CID 68563003

IUPAC[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCSCn1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C19H15Cl2NO4S/c1-27-10-22-9-16(26-19(24)25)18(23)13-8-11(5-6-15(13)22)7-12-3-2-4-14(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeyXQQWVPHAHDRRDU-UHFFFAOYSA-N
MW424.31 g/mol
LogP5.28
Rot. Bonds5

About [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate

[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 68563003) has the molecular formula C19H15Cl2NO4S and a molecular weight of 424.31 g/mol. Its IUPAC name is [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID68563003
Molecular FormulaC19H15Cl2NO4S
Molecular Weight424.31 g/mol
Exact Mass423.01
IUPAC Name[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCSCn1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C19H15Cl2NO4S/c1-27-10-22-9-16(26-19(24)25)18(23)13-8-11(5-6-15(13)22)7-12-3-2-4-14(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeyXQQWVPHAHDRRDU-UHFFFAOYSA-N
XLogP5.28
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 68563003) is [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate is CSCn1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is XQQWVPHAHDRRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4S/c1-27-10-22-9-16(26-19(24)25)18(23)13-8-11(5-6-15(13)22)7-12-3-2-4-14(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25).
What are the key properties of [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 424.31 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,3-dichlorophenyl)methyl]-1-(methylsulfanylmethyl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68563003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).