[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate

C18H20N2O7S2 — CID 24531126

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1csc(S(N)(=O)=O)c1)CC2
InChIInChI=1S/C18H20N2O7S2/c1-25-14-5-11-3-4-20(8-12(11)6-15(14)26-2)16(21)9-27-18(22)13-7-17(28-10-13)29(19,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,23,24)
InChIKeyNMZXKTQPMWCTRI-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.15
Rot. Bonds6

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate (PubChem CID 24531126) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
PubChem CID24531126
Molecular FormulaC18H20N2O7S2
Molecular Weight440.50 g/mol
Exact Mass440.07
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)c1csc(S(N)(=O)=O)c1)CC2
InChIInChI=1S/C18H20N2O7S2/c1-25-14-5-11-3-4-20(8-12(11)6-15(14)26-2)16(21)9-27-18(22)13-7-17(28-10-13)29(19,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,23,24)
InChIKeyNMZXKTQPMWCTRI-UHFFFAOYSA-N
XLogP1.15
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55402740
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608646
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531285
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate (CID 24531126) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1csc(S(N)(=O)=O)c1)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
The InChIKey is NMZXKTQPMWCTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c1-25-14-5-11-3-4-20(8-12(11)6-15(14)26-2)16(21)9-27-18(22)13-7-17(28-10-13)29(19,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,23,24).
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate is sourced from PubChem (CID 24531126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).