(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

C18H21NO2S — CID 7248810

IUPAC(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C18H21NO2S/c1-18(2)9-14-17(15(20)10-18)13(8-16(21)19-14)11-4-6-12(22-3)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyDXIGNFGLBISUKP-ZDUSSCGKSA-N
MW315.44 g/mol
LogP3.66
Rot. Bonds2

About (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (PubChem CID 7248810) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
PubChem CID7248810
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C18H21NO2S/c1-18(2)9-14-17(15(20)10-18)13(8-16(21)19-14)11-4-6-12(22-3)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyDXIGNFGLBISUKP-ZDUSSCGKSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione with MolForge

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Related Compounds

7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17285700
(4R)-7,7-dimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413494
(4S)-4-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248776
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 3162351
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014
(4S)-4-[4-[(2S)-butan-2-yl]oxyphenyl]-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7414118
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7112284
(4R)-4-(3,4-diethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413502
(4S)-4-(2,3-difluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 40645405
(4R)-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248791
9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16567006

Frequently Asked Questions

What is the IUPAC name of (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The IUPAC name of (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (CID 7248810) is (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.
What is the SMILES notation for (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The canonical SMILES for (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is CSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The InChIKey is DXIGNFGLBISUKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-18(2)9-14-17(15(20)10-18)13(8-16(21)19-14)11-4-6-12(22-3)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione has a molecular weight of 315.44 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 7248810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).