(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C18H16N2O5S — CID 97489387

IUPAC(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESCOc1cc([C@H]2CC(=O)Oc3ccc4nsnc4c32)cc(OC)c1OC
InChIInChI=1S/C18H16N2O5S/c1-22-13-6-9(7-14(23-2)18(13)24-3)10-8-15(21)25-12-5-4-11-17(16(10)12)20-26-19-11/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKeyHSRIPBZOPRSYBS-SNVBAGLBSA-N
MW372.40 g/mol
LogP3.16
Rot. Bonds4

About (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 97489387) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID97489387
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESCOc1cc([C@H]2CC(=O)Oc3ccc4nsnc4c32)cc(OC)c1OC
InChIInChI=1S/C18H16N2O5S/c1-22-13-6-9(7-14(23-2)18(13)24-3)10-8-15(21)25-12-5-4-11-17(16(10)12)20-26-19-11/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKeyHSRIPBZOPRSYBS-SNVBAGLBSA-N
XLogP3.16
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75490333
9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75489160
(9S)-9-(3-chloro-4-fluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97496522
(9S)-9-(7-chloro-1,3-benzodioxol-5-yl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 97496830
9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75489677
6-methoxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
CID 15419594
2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide
CID 75489722
9-propan-2-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
CID 75488844
(4S)-5,7-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540112
(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
(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136699388
(4R)-5,6,7-trimethoxy-4-quinoxalin-6-yl-3,4-dihydrochromen-2-one
CID 99998264

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 97489387) is (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is COc1cc([C@H]2CC(=O)Oc3ccc4nsnc4c32)cc(OC)c1OC.
What is the InChIKey of (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is HSRIPBZOPRSYBS-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-22-13-6-9(7-14(23-2)18(13)24-3)10-8-15(21)25-12-5-4-11-17(16(10)12)20-26-19-11/h4-7,10H,8H2,1-3H3/t10-/m1/s1.
What are the key properties of (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
(9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 372.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3,4,5-trimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 97489387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).