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

C18H17N3O3S — CID 8758280

IUPACmethyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H17N3O3S/c1-24-17(23)15-8-12-4-2-3-5-13(12)10-20(15)11-14-9-16(22)21-6-7-25-18(21)19-14/h2-7,9,15H,8,10-11H2,1H3/t15-/m0/s1
InChIKeyCVVCRQLPAGMBPA-HNNXBMFYSA-N
MW355.42 g/mol
LogP1.86
Rot. Bonds3

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

methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758280) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758280
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H17N3O3S/c1-24-17(23)15-8-12-4-2-3-5-13(12)10-20(15)11-14-9-16(22)21-6-7-25-18(21)19-14/h2-7,9,15H,8,10-11H2,1H3/t15-/m0/s1
InChIKeyCVVCRQLPAGMBPA-HNNXBMFYSA-N
XLogP1.86
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758280) is methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CVVCRQLPAGMBPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17(23)15-8-12-4-2-3-5-13(12)10-20(15)11-14-9-16(22)21-6-7-25-18(21)19-14/h2-7,9,15H,8,10-11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).