3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C22H27N3O3S — CID 3898358

IUPAC3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC(C)Cn1c2c(c(=O)n(C)c1=O)C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H27N3O3S/c1-12(2)11-25-19-18(20(27)24(5)21(25)28)17(15-7-6-8-29-15)16-13(23-19)9-22(3,4)10-14(16)26/h6-8,12,17,23H,9-11H2,1-5H3
InChIKeyWTIUGOIHURPCRH-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.47
Rot. Bonds3

About 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 3898358) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID3898358
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC(C)Cn1c2c(c(=O)n(C)c1=O)C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H27N3O3S/c1-12(2)11-25-19-18(20(27)24(5)21(25)28)17(15-7-6-8-29-15)16-13(23-19)9-22(3,4)10-14(16)26/h6-8,12,17,23H,9-11H2,1-5H3
InChIKeyWTIUGOIHURPCRH-UHFFFAOYSA-N
XLogP3.47
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591
(5R)-1,3,8,8-tetramethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172524
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
(5S)-8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135938425
(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172499
(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7174749
methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 679411
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7172507
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710

Frequently Asked Questions

What is the IUPAC name of 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 3898358) is 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is CC(C)Cn1c2c(c(=O)n(C)c1=O)C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is WTIUGOIHURPCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-12(2)11-25-19-18(20(27)24(5)21(25)28)17(15-7-6-8-29-15)16-13(23-19)9-22(3,4)10-14(16)26/h6-8,12,17,23H,9-11H2,1-5H3.
What are the key properties of 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 413.54 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 3898358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).