2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

C24H20N4O3S — CID 1422616

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)CCCC3
InChIInChI=1S/C24H20N4O3S/c29-23-20-14-17-6-4-5-9-21(17)25-22(20)26-24(27(23)18-7-2-1-3-8-18)32-15-16-10-12-19(13-11-16)28(30)31/h1-3,7-8,10-14H,4-6,9,15H2
InChIKeyAECLFSCAZNNKHZ-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.86
Rot. Bonds5

About 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one

2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (PubChem CID 1422616) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
PubChem CID1422616
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
SMILESO=c1c2cc3c(nc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)CCCC3
InChIInChI=1S/C24H20N4O3S/c29-23-20-14-17-6-4-5-9-21(17)25-22(20)26-24(27(23)18-7-2-1-3-8-18)32-15-16-10-12-19(13-11-16)28(30)31/h1-3,7-8,10-14H,4-6,9,15H2
InChIKeyAECLFSCAZNNKHZ-UHFFFAOYSA-N
XLogP4.86
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 917293
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 2006873
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4532436
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155532
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one (CID 1422616) is 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is O=c1c2cc3c(nc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)CCCC3.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is AECLFSCAZNNKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-23-20-14-17-6-4-5-9-21(17)25-22(20)26-24(27(23)18-7-2-1-3-8-18)32-15-16-10-12-19(13-11-16)28(30)31/h1-3,7-8,10-14H,4-6,9,15H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one?
2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 444.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 1422616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).