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

C19H18BrN3O3S — CID 166337448

IUPACmethyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2cc(C)sc2n1
InChIInChI=1S/C19H18BrN3O3S/c1-11-8-23-17(24)7-15(21-19(23)27-11)10-22-9-13-5-14(20)4-3-12(13)6-16(22)18(25)26-2/h3-5,7-8,16H,6,9-10H2,1-2H3
InChIKeyCSVFDBHGNSJBIG-UHFFFAOYSA-N
MW448.34 g/mol
LogP2.93
Rot. Bonds3

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

methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337448) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337448
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Namemethyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2cc(C)sc2n1
InChIInChI=1S/C19H18BrN3O3S/c1-11-8-23-17(24)7-15(21-19(23)27-11)10-22-9-13-5-14(20)4-3-12(13)6-16(22)18(25)26-2/h3-5,7-8,16H,6,9-10H2,1-2H3
InChIKeyCSVFDBHGNSJBIG-UHFFFAOYSA-N
XLogP2.93
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337448) is methyl 7-bromo-2-[(2-methyl-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 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2cc(C)sc2n1.
What is the InChIKey of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CSVFDBHGNSJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-11-8-23-17(24)7-15(21-19(23)27-11)10-22-9-13-5-14(20)4-3-12(13)6-16(22)18(25)26-2/h3-5,7-8,16H,6,9-10H2,1-2H3.
What are the key properties of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 448.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).