4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol

C23H27NO4S — CID 137161499

IUPAC4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
SMILESCCCOc1c(OC)cc(Cc2cncc3c(S)c(OCC)ccc23)cc1OC
InChIInChI=1S/C23H27NO4S/c1-5-9-28-22-20(25-3)11-15(12-21(22)26-4)10-16-13-24-14-18-17(16)7-8-19(23(18)29)27-6-2/h7-8,11-14,29H,5-6,9-10H2,1-4H3
InChIKeyOALUGTSBZCKNGW-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.32
Rot. Bonds9

About 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol

4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol (PubChem CID 137161499) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol.

Molecular Properties

Compound Name4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
PubChem CID137161499
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
SMILESCCCOc1c(OC)cc(Cc2cncc3c(S)c(OCC)ccc23)cc1OC
InChIInChI=1S/C23H27NO4S/c1-5-9-28-22-20(25-3)11-15(12-21(22)26-4)10-16-13-24-14-18-17(16)7-8-19(23(18)29)27-6-2/h7-8,11-14,29H,5-6,9-10H2,1-4H3
InChIKeyOALUGTSBZCKNGW-UHFFFAOYSA-N
XLogP5.32
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993762
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
CID 135993701
4-[(4-anilino-3,5-dimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol
CID 135993739
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone
CID 86685214
4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993811
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol?
The IUPAC name of 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol (CID 137161499) is 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol.
What is the SMILES notation for 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol?
The canonical SMILES for 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol is CCCOc1c(OC)cc(Cc2cncc3c(S)c(OCC)ccc23)cc1OC.
What is the InChIKey of 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol?
The InChIKey is OALUGTSBZCKNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-5-9-28-22-20(25-3)11-15(12-21(22)26-4)10-16-13-24-14-18-17(16)7-8-19(23(18)29)27-6-2/h7-8,11-14,29H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol?
4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol has a molecular weight of 413.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol is sourced from PubChem (CID 137161499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).