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

C25H25N3O2S2 — CID 135535210

IUPAC8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C25H25N3O2S2/c1-14-6-8-15(9-7-14)13-32-24-27-22-21(23(30)28-24)20(18-5-4-10-31-18)19-16(26-22)11-25(2,3)12-17(19)29/h4-10,20H,11-13H2,1-3H3,(H2,26,27,28,30)
InChIKeyYUXGWEMJKWYGDD-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.63
Rot. Bonds4

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

8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535210) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135535210
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C25H25N3O2S2/c1-14-6-8-15(9-7-14)13-32-24-27-22-21(23(30)28-24)20(18-5-4-10-31-18)19-16(26-22)11-25(2,3)12-17(19)29/h4-10,20H,11-13H2,1-3H3,(H2,26,27,28,30)
InChIKeyYUXGWEMJKWYGDD-UHFFFAOYSA-N
XLogP5.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-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-2-pentylsulfanyl-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712366
(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)-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
5-(2,3-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535208
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535229
(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
5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535227
5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135817211
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
(5S)-5-(4-fluorophenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761941
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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135535210) is 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is YUXGWEMJKWYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-14-6-8-15(9-7-14)13-32-24-27-22-21(23(30)28-24)20(18-5-4-10-31-18)19-16(26-22)11-25(2,3)12-17(19)29/h4-10,20H,11-13H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 463.63 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).