8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C21H25N3O2S2 — CID 135535167

IUPAC8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H25N3O2S2/c1-5-8-27-20-23-18-17(19(26)24-20)16(14-7-6-11(2)28-14)15-12(22-18)9-21(3,4)10-13(15)25/h6-7,16H,5,8-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyGAGJHYDRNORHEY-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.84
Rot. Bonds4

About 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535167) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135535167
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H25N3O2S2/c1-5-8-27-20-23-18-17(19(26)24-20)16(14-7-6-11(2)28-14)15-12(22-18)9-21(3,4)10-13(15)25/h6-7,16H,5,8-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyGAGJHYDRNORHEY-UHFFFAOYSA-N
XLogP4.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535121
(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136676110
(5S)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136898171
8,8-dimethyl-2-pentylsulfanyl-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712366
(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786
8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712370
(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
5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535160
8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712376
(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136727468

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135535167) is 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)s1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is GAGJHYDRNORHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-5-8-27-20-23-18-17(19(26)24-20)16(14-7-6-11(2)28-14)15-12(22-18)9-21(3,4)10-13(15)25/h6-7,16H,5,8-10H2,1-4H3,(H2,22,23,24,26).
What are the key properties of 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 415.58 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).