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

C19H21N3O3S — CID 135768454

IUPAC(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H21N3O3S/c1-3-9-26-19-21-17-16(18(24)22-19)15(13-8-7-10(2)25-13)14-11(20-17)5-4-6-12(14)23/h7-8,15H,3-6,9H2,1-2H3,(H2,20,21,22,24)/t15-/m0/s1
InChIKeyGNZLCANYRUZGKN-HNNXBMFYSA-N
MW371.46 g/mol
LogP3.74
Rot. Bonds4

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

(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135768454) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135768454
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H21N3O3S/c1-3-9-26-19-21-17-16(18(24)22-19)15(13-8-7-10(2)25-13)14-11(20-17)5-4-6-12(14)23/h7-8,15H,3-6,9H2,1-2H3,(H2,20,21,22,24)/t15-/m0/s1
InChIKeyGNZLCANYRUZGKN-HNNXBMFYSA-N
XLogP3.74
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
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
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405396
(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136676110
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
(5R)-5-(4-hydroxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768455
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135551226
2-butylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405417

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135768454) is (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is GNZLCANYRUZGKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-9-26-19-21-17-16(18(24)22-19)15(13-8-7-10(2)25-13)14-11(20-17)5-4-6-12(14)23/h7-8,15H,3-6,9H2,1-2H3,(H2,20,21,22,24)/t15-/m0/s1.
What are the key properties of (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 371.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135768454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).