(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C24H20N4O5S — CID 135833832

IUPAC(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCC=C2Nc3nc(SCc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c3[C@H](c3cccc(O)c3)[C@@H]12
InChIInChI=1S/C24H20N4O5S/c29-16-4-1-3-14(11-16)19-20-17(5-2-6-18(20)30)25-22-21(19)23(31)27-24(26-22)34-12-13-7-9-15(10-8-13)28(32)33/h1,3-5,7-11,19-20,29H,2,6,12H2,(H2,25,26,27,31)/t19-,20-/m1/s1
InChIKeyBTOGLWHNIWOLIG-WOJBJXKFSA-N
MW476.51 g/mol
LogP4.10
Rot. Bonds5

About (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135833832) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135833832
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCC=C2Nc3nc(SCc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c3[C@H](c3cccc(O)c3)[C@@H]12
InChIInChI=1S/C24H20N4O5S/c29-16-4-1-3-14(11-16)19-20-17(5-2-6-18(20)30)25-22-21(19)23(31)27-24(26-22)34-12-13-7-9-15(10-8-13)28(32)33/h1,3-5,7-11,19-20,29H,2,6,12H2,(H2,25,26,27,31)/t19-,20-/m1/s1
InChIKeyBTOGLWHNIWOLIG-WOJBJXKFSA-N
XLogP4.10
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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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-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833823
2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135424265
(5R,5aR)-2-benzylsulfanyl-5-thiophen-2-yl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135833829
(5R)-5-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136910614
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621063
(5R)-5-(3-methoxyphenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935360
(5S)-5-(3-methoxyphenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935361
methyl 7-methyl-5-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135473718
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
ethyl (5S)-7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-3-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136767123
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135417520

Frequently Asked Questions

What is the IUPAC name of (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCC=C2Nc3nc(SCc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c3[C@H](c3cccc(O)c3)[C@@H]12.
What is the InChIKey of (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is BTOGLWHNIWOLIG-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H20N4O5S/c29-16-4-1-3-14(11-16)19-20-17(5-2-6-18(20)30)25-22-21(19)23(31)27-24(26-22)34-12-13-7-9-15(10-8-13)28(32)33/h1,3-5,7-11,19-20,29H,2,6,12H2,(H2,25,26,27,31)/t19-,20-/m1/s1.
What are the key properties of (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 476.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR)-5-(3-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135833832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).