(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one

C16H13N3O4S — CID 136699388

IUPAC(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
SMILESCOc1cc([C@H]2CC(=O)Nc3ccc4nsnc4c32)cc(O)c1O
InChIInChI=1S/C16H13N3O4S/c1-23-12-5-7(4-11(20)16(12)22)8-6-13(21)17-9-2-3-10-15(14(8)9)19-24-18-10/h2-5,8,20,22H,6H2,1H3,(H,17,21)/t8-/m1/s1
InChIKeyJYTWKSBXOCVFEC-MRVPVSSYSA-N
MW343.36 g/mol
LogP2.59
Rot. Bonds2

About (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one

(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one (PubChem CID 136699388) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one.

Molecular Properties

Compound Name(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
PubChem CID136699388
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
SMILESCOc1cc([C@H]2CC(=O)Nc3ccc4nsnc4c32)cc(O)c1O
InChIInChI=1S/C16H13N3O4S/c1-23-12-5-7(4-11(20)16(12)22)8-6-13(21)17-9-2-3-10-15(14(8)9)19-24-18-10/h2-5,8,20,22H,6H2,1H3,(H,17,21)/t8-/m1/s1
InChIKeyJYTWKSBXOCVFEC-MRVPVSSYSA-N
XLogP2.59
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136811438
9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75490333
(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 673087
(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97489387
9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 135636574
(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136699424
9-(2-oxo-1H-pyridin-3-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 135636472
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169419907
(9S)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676654
(9R)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676655
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546803
2-amino-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511601

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The IUPAC name of (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one (CID 136699388) is (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one.
What is the SMILES notation for (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The canonical SMILES for (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one is COc1cc([C@H]2CC(=O)Nc3ccc4nsnc4c32)cc(O)c1O.
What is the InChIKey of (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The InChIKey is JYTWKSBXOCVFEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-23-12-5-7(4-11(20)16(12)22)8-6-13(21)17-9-2-3-10-15(14(8)9)19-24-18-10/h2-5,8,20,22H,6H2,1H3,(H,17,21)/t8-/m1/s1.
What are the key properties of (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one has a molecular weight of 343.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one is sourced from PubChem (CID 136699388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).