methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24ClN3O3S — CID 46112363

IUPACmethyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCc4ccccc4C3)N2C1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-16-23(25(32)33-2)24(18-7-9-20(27)10-8-18)30-21(15-34-26(30)28-16)13-22(31)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,15,24H,11-14H2,1-2H3
InChIKeyAJBGFIGGWZFGKD-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.06
Rot. Bonds4

About methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112363) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112363
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Namemethyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCc4ccccc4C3)N2C1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-16-23(25(32)33-2)24(18-7-9-20(27)10-8-18)30-21(15-34-26(30)28-16)13-22(31)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,15,24H,11-14H2,1-2H3
InChIKeyAJBGFIGGWZFGKD-UHFFFAOYSA-N
XLogP5.06
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-ethyl-5-(2-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882515
methyl 3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882574
methyl (5R)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356093
2-methoxyethyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98175043
methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356033
(5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98210148
benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234105
methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112304
methyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827943
methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112405
methyl 5-(2-chlorophenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882550
methyl (5R)-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356072

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112363) is methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCc4ccccc4C3)N2C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AJBGFIGGWZFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-16-23(25(32)33-2)24(18-7-9-20(27)10-8-18)30-21(15-34-26(30)28-16)13-22(31)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,15,24H,11-14H2,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 494.02 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).