4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile

C21H18N4O2S — CID 135534896

IUPAC4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C#N)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H18N4O2S/c1-2-10-28-21-24-19-18(20(27)25-21)16(13-8-6-12(11-22)7-9-13)17-14(23-19)4-3-5-15(17)26/h2,6-9,16H,1,3-5,10H2,(H2,23,24,25,27)
InChIKeyYJDFTDWJSIHUIH-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.48
Rot. Bonds4

About 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile

4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile (PubChem CID 135534896) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
PubChem CID135534896
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C#N)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H18N4O2S/c1-2-10-28-21-24-19-18(20(27)25-21)16(13-8-6-12(11-22)7-9-13)17-14(23-19)4-3-5-15(17)26/h2,6-9,16H,1,3-5,10H2,(H2,23,24,25,27)
InChIKeyYJDFTDWJSIHUIH-UHFFFAOYSA-N
XLogP3.48
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915995
(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768424
5-(2-methoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135399403
(5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135916008
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
5-(4-ethoxyphenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535082
2-ethylsulfanyl-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261316
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535079
(5S)-5-(4-ethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747777
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile?
The IUPAC name of 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile (CID 135534896) is 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile.
What is the SMILES notation for 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile?
The canonical SMILES for 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile is C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C#N)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile?
The InChIKey is YJDFTDWJSIHUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-2-10-28-21-24-19-18(20(27)25-21)16(13-8-6-12(11-22)7-9-13)17-14(23-19)4-3-5-15(17)26/h2,6-9,16H,1,3-5,10H2,(H2,23,24,25,27).
What are the key properties of 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile?
4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile has a molecular weight of 390.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile is sourced from PubChem (CID 135534896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).