7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile

C24H24N2O4S — CID 11575732

IUPAC7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OCOC)cc2CCC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C24H24N2O4S/c1-3-31(27,28)26-23(10-8-20-14-22(30-16-29-2)9-11-24(20)26)19-7-6-18-5-4-17(15-25)12-21(18)13-19/h4-7,9,11-14,23H,3,8,10,16H2,1-2H3
InChIKeyVYIRLIRVTQHSJK-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.54
Rot. Bonds6

About 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile

7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile (PubChem CID 11575732) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile
PubChem CID11575732
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OCOC)cc2CCC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C24H24N2O4S/c1-3-31(27,28)26-23(10-8-20-14-22(30-16-29-2)9-11-24(20)26)19-7-6-18-5-4-17(15-25)12-21(18)13-19/h4-7,9,11-14,23H,3,8,10,16H2,1-2H3
InChIKeyVYIRLIRVTQHSJK-UHFFFAOYSA-N
XLogP4.54
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile?
The IUPAC name of 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile (CID 11575732) is 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile is CCS(=O)(=O)N1c2ccc(OCOC)cc2CCC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile?
The InChIKey is VYIRLIRVTQHSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-3-31(27,28)26-23(10-8-20-14-22(30-16-29-2)9-11-24(20)26)19-7-6-18-5-4-17(15-25)12-21(18)13-19/h4-7,9,11-14,23H,3,8,10,16H2,1-2H3.
What are the key properties of 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile?
7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile has a molecular weight of 436.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 11575732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).