(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

C14H16ClN3O3S — CID 94016866

IUPAC(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nnsc1Cl)C[C@H]2O
InChIInChI=1S/C14H16ClN3O3S/c1-20-11-3-4-12(21-2)13-8(11)5-18(7-10(13)19)6-9-14(15)22-17-16-9/h3-4,10,19H,5-7H2,1-2H3/t10-/m1/s1
InChIKeyNQNKOHLFLADLHR-SNVBAGLBSA-N
MW341.82 g/mol
LogP2.26
Rot. Bonds4

About (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 94016866) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID94016866
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nnsc1Cl)C[C@H]2O
InChIInChI=1S/C14H16ClN3O3S/c1-20-11-3-4-12(21-2)13-8(11)5-18(7-10(13)19)6-9-14(15)22-17-16-9/h3-4,10,19H,5-7H2,1-2H3/t10-/m1/s1
InChIKeyNQNKOHLFLADLHR-SNVBAGLBSA-N
XLogP2.26
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

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Related Compounds

5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(4S)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573529
(4R)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573528
2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
CID 138045719
(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 95582211
(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964070
(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 97332146
(4R)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964069
(4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51936980
(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94022489
5,8-dimethoxy-2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol;hydrochloride
CID 119929813
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56798625

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 94016866) is (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1nnsc1Cl)C[C@H]2O.
What is the InChIKey of (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is NQNKOHLFLADLHR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-20-11-3-4-12(21-2)13-8(11)5-18(7-10(13)19)6-9-14(15)22-17-16-9/h3-4,10,19H,5-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 341.82 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 94016866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).