9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione

C16H8ClNO2S — CID 122192943

IUPAC9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione
SMILESO=c1[nH]c2ccccc2c2c(=O)c3ccc(Cl)cc3sc12
InChIInChI=1S/C16H8ClNO2S/c17-8-5-6-10-12(7-8)21-15-13(14(10)19)9-3-1-2-4-11(9)18-16(15)20/h1-7H,(H,18,20)
InChIKeyBRQQBMCGCUPNAT-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.91
Rot. Bonds

About 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione

9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione (PubChem CID 122192943) has the molecular formula C16H8ClNO2S and a molecular weight of 313.77 g/mol. Its IUPAC name is 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione.

Molecular Properties

Compound Name9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione
PubChem CID122192943
Molecular FormulaC16H8ClNO2S
Molecular Weight313.77 g/mol
Exact Mass313.00
IUPAC Name9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione
SMILESO=c1[nH]c2ccccc2c2c(=O)c3ccc(Cl)cc3sc12
InChIInChI=1S/C16H8ClNO2S/c17-8-5-6-10-12(7-8)21-15-13(14(10)19)9-3-1-2-4-11(9)18-16(15)20/h1-7H,(H,18,20)
InChIKeyBRQQBMCGCUPNAT-UHFFFAOYSA-N
XLogP3.91
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 2335386
2-chloro-N-(7-methyl-9-oxo-2-thioxanthenyl)benzamide
CID 2765921
2-chloro-N-(9-oxo-9H-thioxanthen-2-yl)benzamide
CID 3794832
ThioCrom-31
CID 164617987
7-Chloro-2-(4-chlorophenyl)-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10832464
(e)-1-(4-Chlorophenyl)-3-(2-hydroxyquinolin-3-yl)prop-2-en-1-one
CID 34903515
(3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155540050
8-Chloro-7-fluoro-4-(4-fluorophenyl)-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridine-2,5-dione
CID 25213820
2-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-1H-quinolin-4-one
CID 154707665
8-Chloro-7-fluoro-4-(2-fluorophenyl)-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridine-2,5-dione
CID 154711323
8-Chloro-7-fluoro-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridine-2,5-dione
CID 154711324
8-Chloro-7-fluoro-4-(3-fluorophenyl)-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridine-2,5-dione
CID 154712612

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione?
The IUPAC name of 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione (CID 122192943) is 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione.
What is the SMILES notation for 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione?
The canonical SMILES for 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione is O=c1[nH]c2ccccc2c2c(=O)c3ccc(Cl)cc3sc12.
What is the InChIKey of 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione?
The InChIKey is BRQQBMCGCUPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO2S/c17-8-5-6-10-12(7-8)21-15-13(14(10)19)9-3-1-2-4-11(9)18-16(15)20/h1-7H,(H,18,20).
What are the key properties of 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione?
9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione has a molecular weight of 313.77 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5H-thiochromeno[2,3-c]quinoline-6,12-dione is sourced from PubChem (CID 122192943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).