2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C23H27N3O5S — CID 135510885

IUPAC2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1cc(OC)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H27N3O5S/c1-6-32-22-25-20-18(21(29)26-22)16(11-7-14(30-4)19(28)15(8-11)31-5)17-12(24-20)9-23(2,3)10-13(17)27/h7-8,16,28H,6,9-10H2,1-5H3,(H2,24,25,26,29)
InChIKeyMYAZWZXOLMELSF-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.81
Rot. Bonds5

About 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135510885) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135510885
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1cc(OC)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H27N3O5S/c1-6-32-22-25-20-18(21(29)26-22)16(11-7-14(30-4)19(28)15(8-11)31-5)17-12(24-20)9-23(2,3)10-13(17)27/h7-8,16,28H,6,9-10H2,1-5H3,(H2,24,25,26,29)
InChIKeyMYAZWZXOLMELSF-UHFFFAOYSA-N
XLogP3.81
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535178
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
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
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
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
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715
2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405644
8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135465028
5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535065
(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
2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712325

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135510885) is 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCSc1nc2c(c(=O)[nH]1)C(c1cc(OC)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is MYAZWZXOLMELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-6-32-22-25-20-18(21(29)26-22)16(11-7-14(30-4)19(28)15(8-11)31-5)17-12(24-20)9-23(2,3)10-13(17)27/h7-8,16,28H,6,9-10H2,1-5H3,(H2,24,25,26,29).
What are the key properties of 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 457.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135510885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).