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

C25H25N3O5S — CID 51972381

IUPACethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-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]2c2ccc(OC)cc2)n1
InChIInChI=1S/C25H25N3O5S/c1-4-33-20(29)13-16-14-34-25(26-16)27-23(30)21-18-7-5-6-8-19(18)24(31)28(2)22(21)15-9-11-17(32-3)12-10-15/h5-12,14,21-22H,4,13H2,1-3H3,(H,26,27,30)/t21-,22+/m0/s1
InChIKeyJENUGYMUGNCUMG-FCHUYYIVSA-N
MW479.56 g/mol
LogP3.81
Rot. Bonds7

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

ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 51972381) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID51972381
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Nameethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-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]2c2ccc(OC)cc2)n1
InChIInChI=1S/C25H25N3O5S/c1-4-33-20(29)13-16-14-34-25(26-16)27-23(30)21-18-7-5-6-8-19(18)24(31)28(2)22(21)15-9-11-17(32-3)12-10-15/h5-12,14,21-22H,4,13H2,1-3H3,(H,26,27,30)/t21-,22+/m0/s1
InChIKeyJENUGYMUGNCUMG-FCHUYYIVSA-N
XLogP3.81
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[[(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
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 97264257
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 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) is ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-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-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-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]2c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is JENUGYMUGNCUMG-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-4-33-20(29)13-16-14-34-25(26-16)27-23(30)21-18-7-5-6-8-19(18)24(31)28(2)22(21)15-9-11-17(32-3)12-10-15/h5-12,14,21-22H,4,13H2,1-3H3,(H,26,27,30)/t21-,22+/m0/s1.
What are the key properties of ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 479.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 51972381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).