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

C28H29N3O4S — CID 42882515

IUPACmethyl 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
SMILESCCC1=C(C(=O)OC)C(c2ccccc2OC)N2C(CC(=O)N3CCc4ccccc4C3)=CSC2=N1
InChIInChI=1S/C28H29N3O4S/c1-4-22-25(27(33)35-3)26(21-11-7-8-12-23(21)34-2)31-20(17-36-28(31)29-22)15-24(32)30-14-13-18-9-5-6-10-19(18)16-30/h5-12,17,26H,4,13-16H2,1-3H3
InChIKeyPGNPNMMWMHSCFJ-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.81
Rot. Bonds6

About 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

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 (PubChem CID 42882515) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID42882515
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Namemethyl 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
SMILESCCC1=C(C(=O)OC)C(c2ccccc2OC)N2C(CC(=O)N3CCc4ccccc4C3)=CSC2=N1
InChIInChI=1S/C28H29N3O4S/c1-4-22-25(27(33)35-3)26(21-11-7-8-12-23(21)34-2)31-20(17-36-28(31)29-22)15-24(32)30-14-13-18-9-5-6-10-19(18)16-30/h5-12,17,26H,4,13-16H2,1-3H3
InChIKeyPGNPNMMWMHSCFJ-UHFFFAOYSA-N
XLogP4.81
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210200
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
methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153465
methyl (5R)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388631
2-[7-ethyl-6-methoxycarbonyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42827052
ethyl 5-(2-methoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828035
methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293307
methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388472
methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98174915
methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98174958
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203717
methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(C(=O)OC)C(c2ccccc2OC)N2C(CC(=O)N3CCc4ccccc4C3)=CSC2=N1.
What is the InChIKey of 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?
The InChIKey is PGNPNMMWMHSCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-22-25(27(33)35-3)26(21-11-7-8-12-23(21)34-2)31-20(17-36-28(31)29-22)15-24(32)30-14-13-18-9-5-6-10-19(18)16-30/h5-12,17,26H,4,13-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 503.62 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42882515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).