(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H19N3O5S2 — CID 51568191

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H19N3O5S2/c1-2-29(25,26)22-11-14-6-4-3-5-13(14)9-16(22)18(24)27-12-15-10-17(23)21-7-8-28-19(21)20-15/h3-8,10,16H,2,9,11-12H2,1H3/t16-/m0/s1
InChIKeySCVYLFJJEBKSGR-INIZCTEOSA-N
MW433.51 g/mol
LogP1.58
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 51568191) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID51568191
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C19H19N3O5S2/c1-2-29(25,26)22-11-14-6-4-3-5-13(14)9-16(22)18(24)27-12-15-10-17(23)21-7-8-28-19(21)20-15/h3-8,10,16H,2,9,11-12H2,1H3/t16-/m0/s1
InChIKeySCVYLFJJEBKSGR-INIZCTEOSA-N
XLogP1.58
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758280
(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42921239
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 22110921
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822553
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634383
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
CID 30747973

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 51568191) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SCVYLFJJEBKSGR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-2-29(25,26)22-11-14-6-4-3-5-13(14)9-16(22)18(24)27-12-15-10-17(23)21-7-8-28-19(21)20-15/h3-8,10,16H,2,9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 51568191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).