sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate

C23H13FNNaO2S — CID 23671801

IUPACsodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate
SMILESO=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1SC2.[Na+]
InChIInChI=1S/C23H14FNO2S.Na/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19;/h1-11H,12H2,(H,26,27);/q;+1/p-1
InChIKeyVKUOPYBOAOYBER-UHFFFAOYSA-M
MW409.42 g/mol
LogP1.68
Rot. Bonds2

About sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate

sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate (PubChem CID 23671801) has the molecular formula C23H13FNNaO2S and a molecular weight of 409.42 g/mol. Its IUPAC name is sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate.

Molecular Properties

Compound Namesodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate
PubChem CID23671801
Molecular FormulaC23H13FNNaO2S
Molecular Weight409.42 g/mol
Exact Mass409.05
IUPAC Namesodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate
SMILESO=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1SC2.[Na+]
InChIInChI=1S/C23H14FNO2S.Na/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19;/h1-11H,12H2,(H,26,27);/q;+1/p-1
InChIKeyVKUOPYBOAOYBER-UHFFFAOYSA-M
XLogP1.68
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-fluoro-3-phenyl-5,6-dihydrobenzo[c]acridine-7-carboxylic acid
CID 14773532
9-fluoro-3-(2-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
CID 91930911
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 86309017
3-(dimethylamino)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid
CID 15085956
sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 23673428
6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 91934812
15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid
CID 19036853
6-fluoro-N,N-dimethyl-3-phenylquinoline-4-carboxamide
CID 122686140
6-fluoro-2-[4-(2-formylphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 87930625
2-fluoro-11H-indeno[1,2-b]quinoline-10-carboxylic acid
CID 116531149
2,3-bis(4-phenylphenyl)quinoxaline-6-carboxylate
CID 4171467
2-(4-chlorophenyl)-6-fluoro-3-hydroxyquinoline-4-carboxylic acid
CID 14498162

Frequently Asked Questions

What is the IUPAC name of sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate?
The IUPAC name of sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate (CID 23671801) is sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate.
What is the SMILES notation for sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate?
The canonical SMILES for sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate is O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1SC2.[Na+].
What is the InChIKey of sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate?
The InChIKey is VKUOPYBOAOYBER-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H14FNO2S.Na/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19;/h1-11H,12H2,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate?
sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-fluoro-3-phenyl-6H-thiochromeno[4,3-b]quinoline-7-carboxylate is sourced from PubChem (CID 23671801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).