(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C19H18N4O2S — CID 135768424

IUPAC(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H18N4O2S/c1-2-9-26-19-22-17-16(18(25)23-19)14(11-5-4-8-20-10-11)15-12(21-17)6-3-7-13(15)24/h2,4-5,8,10,14H,1,3,6-7,9H2,(H2,21,22,23,25)/t14-/m0/s1
InChIKeyQNTKWWCTLUNNQF-AWEZNQCLSA-N
MW366.45 g/mol
LogP3.01
Rot. Bonds4

About (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135768424) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135768424
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H18N4O2S/c1-2-9-26-19-22-17-16(18(25)23-19)14(11-5-4-8-20-10-11)15-12(21-17)6-3-7-13(15)24/h2,4-5,8,10,14H,1,3,6-7,9H2,(H2,21,22,23,25)/t14-/m0/s1
InChIKeyQNTKWWCTLUNNQF-AWEZNQCLSA-N
XLogP3.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5R)-2-ethylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735473
(5S)-2-propan-2-ylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768404
4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
CID 135534896
(5S)-5-(3-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135916008
(5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915995
5-(2-methoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135399403
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
(5S)-8,8-dimethyl-2-propan-2-ylsulfanyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135593260
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
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
2-butan-2-ylsulfanyl-8,8-dimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405559

Frequently Asked Questions

What is the IUPAC name of (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is QNTKWWCTLUNNQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-2-9-26-19-22-17-16(18(25)23-19)14(11-5-4-8-20-10-11)15-12(21-17)6-3-7-13(15)24/h2,4-5,8,10,14H,1,3,6-7,9H2,(H2,21,22,23,25)/t14-/m0/s1.
What are the key properties of (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 366.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-prop-2-enylsulfanyl-5-pyridin-3-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135768424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).