(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C22H19N3O2S2 — CID 135833829

IUPAC(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCC=C2Nc3nc(SCc4ccccc4)[nH]c(=O)c3[C@H](c3cccs3)[C@@H]12
InChIInChI=1S/C22H19N3O2S2/c26-15-9-4-8-14-17(15)18(16-10-5-11-28-16)19-20(23-14)24-22(25-21(19)27)29-12-13-6-2-1-3-7-13/h1-3,5-8,10-11,17-18H,4,9,12H2,(H2,23,24,25,27)/t17-,18-/m1/s1
InChIKeyJEEVHIPXTVTLEQ-QZTJIDSGSA-N
MW421.55 g/mol
LogP4.54
Rot. Bonds4

About (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135833829) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135833829
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCC=C2Nc3nc(SCc4ccccc4)[nH]c(=O)c3[C@H](c3cccs3)[C@@H]12
InChIInChI=1S/C22H19N3O2S2/c26-15-9-4-8-14-17(15)18(16-10-5-11-28-16)19-20(23-14)24-22(25-21(19)27)29-12-13-6-2-1-3-7-13/h1-3,5-8,10-11,17-18H,4,9,12H2,(H2,23,24,25,27)/t17-,18-/m1/s1
InChIKeyJEEVHIPXTVTLEQ-QZTJIDSGSA-N
XLogP4.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 135748907
(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833832
2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135415774
2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135424265
(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833823
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
methyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755878
(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
(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
2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504

Frequently Asked Questions

What is the IUPAC name of (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135833829) is (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCC=C2Nc3nc(SCc4ccccc4)[nH]c(=O)c3[C@H](c3cccs3)[C@@H]12.
What is the InChIKey of (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is JEEVHIPXTVTLEQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-15-9-4-8-14-17(15)18(16-10-5-11-28-16)19-20(23-14)24-22(25-21(19)27)29-12-13-6-2-1-3-7-13/h1-3,5-8,10-11,17-18H,4,9,12H2,(H2,23,24,25,27)/t17-,18-/m1/s1.
What are the key properties of (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 421.55 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135833829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).