methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H18N4O3S — CID 9494272

IUPACmethyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1nn2c(=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/t14-/m0/s1
InChIKeyQCDLIAMXENSZTF-AWEZNQCLSA-N
MW370.43 g/mol
LogP1.56
Rot. Bonds3

About methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 9494272) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID9494272
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namemethyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1nn2c(=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/t14-/m0/s1
InChIKeyQCDLIAMXENSZTF-AWEZNQCLSA-N
XLogP1.56
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 9494272) is methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QCDLIAMXENSZTF-AWEZNQCLSA-N. 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/t14-/m0/s1.
What are the key properties of methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 9494272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).