(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one

C17H13N3O4S — CID 136811438

IUPAC(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3ccc4nsnc4c32)cc2c1OCO2
InChIInChI=1S/C17H13N3O4S/c1-22-12-4-8(5-13-17(12)24-7-23-13)9-6-14(21)18-10-2-3-11-16(15(9)10)20-25-19-11/h2-5,9H,6-7H2,1H3,(H,18,21)/t9-/m0/s1
InChIKeyVCDPADQJYUNDPT-VIFPVBQESA-N
MW355.38 g/mol
LogP2.90
Rot. Bonds2

About (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one

(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one (PubChem CID 136811438) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one.

Molecular Properties

Compound Name(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
PubChem CID136811438
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3ccc4nsnc4c32)cc2c1OCO2
InChIInChI=1S/C17H13N3O4S/c1-22-12-4-8(5-13-17(12)24-7-23-13)9-6-14(21)18-10-2-3-11-16(15(9)10)20-25-19-11/h2-5,9H,6-7H2,1H3,(H,18,21)/t9-/m0/s1
InChIKeyVCDPADQJYUNDPT-VIFPVBQESA-N
XLogP2.90
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136699388
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135656127
7-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 169419561
(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97489387
9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75490333
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554
9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 135636574
(14R)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95123035
7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948795
9-(2-oxo-1H-pyridin-3-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 135636472
8-(3-chloro-4-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 17285471
(9S)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676654

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The IUPAC name of (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) is (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one.
What is the SMILES notation for (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The canonical SMILES for (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one is COc1cc([C@@H]2CC(=O)Nc3ccc4nsnc4c32)cc2c1OCO2.
What is the InChIKey of (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The InChIKey is VCDPADQJYUNDPT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-22-12-4-8(5-13-17(12)24-7-23-13)9-6-14(21)18-10-2-3-11-16(15(9)10)20-25-19-11/h2-5,9H,6-7H2,1H3,(H,18,21)/t9-/m0/s1.
What are the key properties of (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
(9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one has a molecular weight of 355.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(7-methoxy-1,3-benzodioxol-5-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one is sourced from PubChem (CID 136811438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).