methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C23H22N2O3S — CID 166330750

IUPACmethyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)N3Cc4ccccc4C(C(=O)OC)C3)cs2)cc1
InChIInChI=1S/C23H22N2O3S/c1-3-15-8-10-16(11-9-15)21-24-20(14-29-21)22(26)25-12-17-6-4-5-7-18(17)19(13-25)23(27)28-2/h4-11,14,19H,3,12-13H2,1-2H3
InChIKeyPNEGXTQEVXGBFF-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.29
Rot. Bonds4

About methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 166330750) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID166330750
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)N3Cc4ccccc4C(C(=O)OC)C3)cs2)cc1
InChIInChI=1S/C23H22N2O3S/c1-3-15-8-10-16(11-9-15)21-24-20(14-29-21)22(26)25-12-17-6-4-5-7-18(17)19(13-25)23(27)28-2/h4-11,14,19H,3,12-13H2,1-2H3
InChIKeyPNEGXTQEVXGBFF-UHFFFAOYSA-N
XLogP4.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate with MolForge

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Related Compounds

2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
[1-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 24680878
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119644862
[(3S)-2-oxooxolan-3-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837869
[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 100722964
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 26643733
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120748288
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837945
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120659131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 166330750) is methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is CCc1ccc(-c2nc(C(=O)N3Cc4ccccc4C(C(=O)OC)C3)cs2)cc1.
What is the InChIKey of methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is PNEGXTQEVXGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-15-8-10-16(11-9-15)21-24-20(14-29-21)22(26)25-12-17-6-4-5-7-18(17)19(13-25)23(27)28-2/h4-11,14,19H,3,12-13H2,1-2H3.
What are the key properties of methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 166330750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).