2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C28H28ClNO5S — CID 3566576

IUPAC2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3Cl)C2)C(c2ccc3c(c2)OCO3)C1C(=O)OCCSCC
InChIInChI=1S/C28H28ClNO5S/c1-3-36-11-10-33-28(32)25-16(2)30-21-12-18(19-6-4-5-7-20(19)29)13-22(31)27(21)26(25)17-8-9-23-24(14-17)35-15-34-23/h4-9,14,18,25-26,30H,2-3,10-13,15H2,1H3
InChIKeyCVBZLOHXRJUNPD-UHFFFAOYSA-N
MW526.05 g/mol
LogP5.58
Rot. Bonds7

About 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3566576) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID3566576
Molecular FormulaC28H28ClNO5S
Molecular Weight526.05 g/mol
Exact Mass525.14
IUPAC Name2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3Cl)C2)C(c2ccc3c(c2)OCO3)C1C(=O)OCCSCC
InChIInChI=1S/C28H28ClNO5S/c1-3-36-11-10-33-28(32)25-16(2)30-21-12-18(19-6-4-5-7-20(19)29)13-22(31)27(21)26(25)17-8-9-23-24(14-17)35-15-34-23/h4-9,14,18,25-26,30H,2-3,10-13,15H2,1H3
InChIKeyCVBZLOHXRJUNPD-UHFFFAOYSA-N
XLogP5.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(1,3-benzodioxol-5-yl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4752334
2-propan-2-yloxyethyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51396664
2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98061364
2-ethylsulfanylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98129680
ethyl 7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4062344
propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088607
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
2-ethylsulfanylethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863706
2-ethylsulfanylethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863539
methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399269
2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121168

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 3566576) is 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccccc3Cl)C2)C(c2ccc3c(c2)OCO3)C1C(=O)OCCSCC.
What is the InChIKey of 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is CVBZLOHXRJUNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-3-36-11-10-33-28(32)25-16(2)30-21-12-18(19-6-4-5-7-20(19)29)13-22(31)27(21)26(25)17-8-9-23-24(14-17)35-15-34-23/h4-9,14,18,25-26,30H,2-3,10-13,15H2,1H3.
What are the key properties of 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 526.05 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-7-(2-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3566576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).