dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate

C32H25N3O9S — CID 135470471

IUPACdimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[C-](C(=O)c1ccccc1)[n+]1nn2ccsc2c1C)c1c(C(=O)OC)cc(=O)oc1-c1ccccc1
InChIInChI=1S/C32H25N3O9S/c1-18-29-34(15-16-45-29)33-35(18)26(27(37)19-11-7-5-8-12-19)25(32(40)43-4)24(31(39)42-3)23-21(30(38)41-2)17-22(36)44-28(23)20-13-9-6-10-14-20/h5-17H,1-4H3/b25-24+,35-26-
InChIKeyNJRWCKBYTCZKGF-QFZFBKMTSA-N
MW627.63 g/mol
LogP3.46
Rot. Bonds9

About dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate

dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate (PubChem CID 135470471) has the molecular formula C32H25N3O9S and a molecular weight of 627.63 g/mol. Its IUPAC name is dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate
PubChem CID135470471
Molecular FormulaC32H25N3O9S
Molecular Weight627.63 g/mol
Exact Mass627.13
IUPAC Namedimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[C-](C(=O)c1ccccc1)[n+]1nn2ccsc2c1C)c1c(C(=O)OC)cc(=O)oc1-c1ccccc1
InChIInChI=1S/C32H25N3O9S/c1-18-29-34(15-16-45-29)33-35(18)26(27(37)19-11-7-5-8-12-19)25(32(40)43-4)24(31(39)42-3)23-21(30(38)41-2)17-22(36)44-28(23)20-13-9-6-10-14-20/h5-17H,1-4H3/b25-24+,35-26-
InChIKeyNJRWCKBYTCZKGF-QFZFBKMTSA-N
XLogP3.46
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate with MolForge

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Related Compounds

methyl 8-benzoyl-5-oxo-[1,3]thiazolo[3,2-a]pyridine-7-carboxylate
CID 102346339
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
CID 154717333
methyl 5-tert-butyl-2-phenylfuran-3-carboxylate
CID 14321437
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
methyl 4-(benzoyloxymethyl)-2-methyl-6-oxopyran-3-carboxylate
CID 10566242
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate
CID 67981731
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 4-(3,4-dimethoxybenzoyl)-5-phenylfuran-3-carboxylate
CID 56955599
3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid
CID 58657035
methyl 4-acetyl-5-phenylfuran-2-carboxylate
CID 46177429

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate (CID 135470471) is dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[C-](C(=O)c1ccccc1)[n+]1nn2ccsc2c1C)c1c(C(=O)OC)cc(=O)oc1-c1ccccc1.
What is the InChIKey of dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate?
The InChIKey is NJRWCKBYTCZKGF-QFZFBKMTSA-N. The full InChI is InChI=1S/C32H25N3O9S/c1-18-29-34(15-16-45-29)33-35(18)26(27(37)19-11-7-5-8-12-19)25(32(40)43-4)24(31(39)42-3)23-21(30(38)41-2)17-22(36)44-28(23)20-13-9-6-10-14-20/h5-17H,1-4H3/b25-24+,35-26-.
What are the key properties of dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate?
dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate has a molecular weight of 627.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-methoxycarbonyl-6-oxo-2-phenylpyran-3-yl)-3-[1-(3-methyl-[1,3]thiazolo[3,2-c]triazol-2-ium-2-yl)-2-oxo-2-phenylethyl]but-2-enedioate is sourced from PubChem (CID 135470471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).