O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate

C18H10ClN3O4S — CID 23215621

IUPACO-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
SMILESO=c1[nH]n(-c2ccc(OC=S)cc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C18H10ClN3O4S/c19-9-1-6-12-13(7-9)20-15-14(16(12)23)18(25)22(21-17(15)24)10-2-4-11(5-3-10)26-8-27/h1-8H,(H,20,23)(H,21,24)
InChIKeyGXKZYPKMEPSUIC-UHFFFAOYSA-N
MW399.82 g/mol
LogP2.51
Rot. Bonds3

About O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate

O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate (PubChem CID 23215621) has the molecular formula C18H10ClN3O4S and a molecular weight of 399.82 g/mol. Its IUPAC name is O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate.

Molecular Properties

Compound NameO-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
PubChem CID23215621
Molecular FormulaC18H10ClN3O4S
Molecular Weight399.82 g/mol
Exact Mass399.01
IUPAC NameO-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
SMILESO=c1[nH]n(-c2ccc(OC=S)cc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C18H10ClN3O4S/c19-9-1-6-12-13(7-9)20-15-14(16(12)23)18(25)22(21-17(15)24)10-2-4-11(5-3-10)26-8-27/h1-8H,(H,20,23)(H,21,24)
InChIKeyGXKZYPKMEPSUIC-UHFFFAOYSA-N
XLogP2.51
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 23215624
7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
CID 10180799
7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 10295135
7-chloro-2-[2-(2-chloro-3-pyridinyl)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 91097737
1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
CID 10117127
sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
CID 23697239
7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 20745739
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
CID 18358913
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
1,6-dichloro-4-nitro-10H-acridin-9-one
CID 154120208

Frequently Asked Questions

What is the IUPAC name of O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate?
The IUPAC name of O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate (CID 23215621) is O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate.
What is the SMILES notation for O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate?
The canonical SMILES for O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate is O=c1[nH]n(-c2ccc(OC=S)cc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate?
The InChIKey is GXKZYPKMEPSUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O4S/c19-9-1-6-12-13(7-9)20-15-14(16(12)23)18(25)22(21-17(15)24)10-2-4-11(5-3-10)26-8-27/h1-8H,(H,20,23)(H,21,24).
What are the key properties of O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate?
O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate has a molecular weight of 399.82 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate is sourced from PubChem (CID 23215621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).