[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium

C20H19BClN3O6S — CID 174074768

IUPAC[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium
SMILESO=C(O)c1cc(B(O)O)ccc1Nc1c([S+]([O-])N2CCOCC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C20H19BClN3O6S/c22-13-2-4-16-14(10-13)19(18(11-23-16)32(30)25-5-7-31-8-6-25)24-17-3-1-12(21(28)29)9-15(17)20(26)27/h1-4,9-11,28-29H,5-8H2,(H,23,24)(H,26,27)
InChIKeyVTOVIXZYMWINAX-UHFFFAOYSA-N
MW475.72 g/mol
LogP1.36
Rot. Bonds6

About [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium

[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium (PubChem CID 174074768) has the molecular formula C20H19BClN3O6S and a molecular weight of 475.72 g/mol. Its IUPAC name is [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium.

Molecular Properties

Compound Name[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium
PubChem CID174074768
Molecular FormulaC20H19BClN3O6S
Molecular Weight475.72 g/mol
Exact Mass475.08
IUPAC Name[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium
SMILESO=C(O)c1cc(B(O)O)ccc1Nc1c([S+]([O-])N2CCOCC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C20H19BClN3O6S/c22-13-2-4-16-14(10-13)19(18(11-23-16)32(30)25-5-7-31-8-6-25)24-17-3-1-12(21(28)29)9-15(17)20(26)27/h1-4,9-11,28-29H,5-8H2,(H,23,24)(H,26,27)
InChIKeyVTOVIXZYMWINAX-UHFFFAOYSA-N
XLogP1.36
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.72
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium
CID 174074766
5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid
CID 176600709
2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid
CID 176600719
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 171781277
[4-(4-bromophenyl)sulfonyl-6-chloroquinolin-3-yl]-morpholin-4-ylmethanone
CID 71686404
4-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-3-propylbenzoic acid
CID 172550818
4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid
CID 171781279
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-6-methoxybenzoic acid
CID 155235436
[6-chloro-4-[(3,4-dimethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333943
[4-(2-chloro-4-methylanilino)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 53001687
[6-chloro-4-[(3-methylphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333971

Frequently Asked Questions

What is the IUPAC name of [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium?
The IUPAC name of [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium (CID 174074768) is [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium.
What is the SMILES notation for [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium?
The canonical SMILES for [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium is O=C(O)c1cc(B(O)O)ccc1Nc1c([S+]([O-])N2CCOCC2)cnc2ccc(Cl)cc12.
What is the InChIKey of [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium?
The InChIKey is VTOVIXZYMWINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BClN3O6S/c22-13-2-4-16-14(10-13)19(18(11-23-16)32(30)25-5-7-31-8-6-25)24-17-3-1-12(21(28)29)9-15(17)20(26)27/h1-4,9-11,28-29H,5-8H2,(H,23,24)(H,26,27).
What are the key properties of [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium?
[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium has a molecular weight of 475.72 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium is sourced from PubChem (CID 174074768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).