ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C24H23N3O4S — CID 51720829

IUPACethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)n1
InChIInChI=1S/C24H23N3O4S/c1-3-31-19(28)13-16-14-32-24(25-16)26-22(29)20-17-11-7-8-12-18(17)23(30)27(2)21(20)15-9-5-4-6-10-15/h4-12,14,20-21H,3,13H2,1-2H3,(H,25,26,29)/t20-,21+/m1/s1
InChIKeyKAPSCCONFHDGEW-RTWAWAEBSA-N
MW449.53 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 51720829) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID51720829
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Nameethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)n1
InChIInChI=1S/C24H23N3O4S/c1-3-31-19(28)13-16-14-32-24(25-16)26-22(29)20-17-11-7-8-12-18(17)23(30)27(2)21(20)15-9-5-4-6-10-15/h4-12,14,20-21H,3,13H2,1-2H3,(H,25,26,29)/t20-,21+/m1/s1
InChIKeyKAPSCCONFHDGEW-RTWAWAEBSA-N
XLogP3.80
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51972381
ethyl 2-[2-[[(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973387
(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51718724
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
ethyl 2-[2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 84571978
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 3659980
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180864
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
ethyl 2-[2-[[(3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973737
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 51720829) is ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KAPSCCONFHDGEW-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-31-19(28)13-16-14-32-24(25-16)26-22(29)20-17-11-7-8-12-18(17)23(30)27(2)21(20)15-9-5-4-6-10-15/h4-12,14,20-21H,3,13H2,1-2H3,(H,25,26,29)/t20-,21+/m1/s1.
What are the key properties of ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 449.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 51720829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).