methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C18H19N4O3S+ — CID 9494273

IUPACmethyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C18H18N4O3S/c1-11-7-16(23)22-18(19-11)26-15(20-22)10-21-9-13-6-4-3-5-12(13)8-14(21)17(24)25-2/h3-7,14H,8-10H2,1-2H3/p+1/t14-/m1/s1
InChIKeyQCDLIAMXENSZTF-CQSZACIVSA-O
MW371.44 g/mol
LogP0.14
Rot. Bonds3

About methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 9494273) has the molecular formula C18H19N4O3S+ and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID9494273
Molecular FormulaC18H19N4O3S+
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Namemethyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C18H18N4O3S/c1-11-7-16(23)22-18(19-11)26-15(20-22)10-21-9-13-6-4-3-5-12(13)8-14(21)17(24)25-2/h3-7,14H,8-10H2,1-2H3/p+1/t14-/m1/s1
InChIKeyQCDLIAMXENSZTF-CQSZACIVSA-O
XLogP0.14
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 9494273) is methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is QCDLIAMXENSZTF-CQSZACIVSA-O. The full InChI is InChI=1S/C18H18N4O3S/c1-11-7-16(23)22-18(19-11)26-15(20-22)10-21-9-13-6-4-3-5-12(13)8-14(21)17(24)25-2/h3-7,14H,8-10H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 9494273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).