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

C25H23N3O6S — CID 51973387

IUPACethyl 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
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H23N3O6S/c1-3-32-20(29)11-15-12-35-25(26-15)27-23(30)21-16-6-4-5-7-17(16)24(31)28(2)22(21)14-8-9-18-19(10-14)34-13-33-18/h4-10,12,21-22H,3,11,13H2,1-2H3,(H,26,27,30)/t21-,22+/m1/s1
InChIKeyKFJHJPXXNCATDT-YADHBBJMSA-N
MW493.54 g/mol
LogP3.53
Rot. Bonds6

About 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

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 (PubChem CID 51973387) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID51973387
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H23N3O6S/c1-3-32-20(29)11-15-12-35-25(26-15)27-23(30)21-16-6-4-5-7-17(16)24(31)28(2)22(21)14-8-9-18-19(10-14)34-13-33-18/h4-10,12,21-22H,3,11,13H2,1-2H3,(H,26,27,30)/t21-,22+/m1/s1
InChIKeyKFJHJPXXNCATDT-YADHBBJMSA-N
XLogP3.53
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51720829
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
(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51973955
ethyl 4-[(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97266746
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22199720
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
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-[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
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139396

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 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?
The InChIKey is KFJHJPXXNCATDT-YADHBBJMSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-3-32-20(29)11-15-12-35-25(26-15)27-23(30)21-16-6-4-5-7-17(16)24(31)28(2)22(21)14-8-9-18-19(10-14)34-13-33-18/h4-10,12,21-22H,3,11,13H2,1-2H3,(H,26,27,30)/t21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51973387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).