2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H20N2O4S — CID 1121563

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)nc3c2CCCC3)o1
InChIInChI=1S/C23H20N2O4S/c1-13-6-9-21(29-13)22-15-4-2-3-5-17(15)25-23(16(22)11-24)30-12-20(28)14-7-8-18(26)19(27)10-14/h6-10,26-27H,2-5,12H2,1H3
InChIKeyMXVABMLZCFTALY-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.79
Rot. Bonds5

About 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1121563) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1121563
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)nc3c2CCCC3)o1
InChIInChI=1S/C23H20N2O4S/c1-13-6-9-21(29-13)22-15-4-2-3-5-17(15)25-23(16(22)11-24)30-12-20(28)14-7-8-18(26)19(27)10-14/h6-10,26-27H,2-5,12H2,1H3
InChIKeyMXVABMLZCFTALY-UHFFFAOYSA-N
XLogP4.79
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]thio}-4-(methoxymethyl)-6-methylnicotinonitrile
CID 586278
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
CID 1121572
2-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 720372
2-[[3-Cyano-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetic acid methyl ester
CID 657871
Ethyl {[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 1378506
Methyl {[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 658171
2-(Ethylthio)-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 9549095
ST051015
CID 3130947
2-[2-(4-Fluorophenyl)-2-oxoethylthio]-4-(5-methyl(2-furyl))-5,6,7,8-tetrahydro quinoline-3-carbonitrile
CID 1356241
4-[4-(Benzyloxy)phenyl]-2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3970175
2-Amino-6-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 6615674
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 684484

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1121563) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)nc3c2CCCC3)o1.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MXVABMLZCFTALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-13-6-9-21(29-13)22-15-4-2-3-5-17(15)25-23(16(22)11-24)30-12-20(28)14-7-8-18(26)19(27)10-14/h6-10,26-27H,2-5,12H2,1H3.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1121563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).