methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate

C20H18N2O5S — CID 2908208

IUPACmethyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H18N2O5S/c1-25-17(24)9-28-20-12(8-21)18(19-13(22-20)3-2-4-14(19)23)11-5-6-15-16(7-11)27-10-26-15/h5-7,18,22H,2-4,9-10H2,1H3
InChIKeyZPJYASINWCTDJC-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate

methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate (PubChem CID 2908208) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
PubChem CID2908208
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H18N2O5S/c1-25-17(24)9-28-20-12(8-21)18(19-13(22-20)3-2-4-14(19)23)11-5-6-15-16(7-11)27-10-26-15/h5-7,18,22H,2-4,9-10H2,1H3
InChIKeyZPJYASINWCTDJC-UHFFFAOYSA-N
XLogP2.75
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate (CID 2908208) is methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The InChIKey is ZPJYASINWCTDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-25-17(24)9-28-20-12(8-21)18(19-13(22-20)3-2-4-14(19)23)11-5-6-15-16(7-11)27-10-26-15/h5-7,18,22H,2-4,9-10H2,1H3.
What are the key properties of methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate has a molecular weight of 398.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2908208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).