ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C23H20N2O5S2 — CID 40821260

IUPACethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C
InChIInChI=1S/C23H20N2O5S2/c1-4-30-22(29)20-13(3)24-23(32-20)25-17(14-9-7-12(2)8-10-14)16(19(27)21(25)28)18(26)15-6-5-11-31-15/h5-11,17,27H,4H2,1-3H3/t17-/m1/s1
InChIKeyYNZPZNYMRLRGFJ-QGZVFWFLSA-N
MW468.56 g/mol
LogP4.78
Rot. Bonds6

About ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 40821260) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID40821260
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Nameethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C
InChIInChI=1S/C23H20N2O5S2/c1-4-30-22(29)20-13(3)24-23(32-20)25-17(14-9-7-12(2)8-10-14)16(19(27)21(25)28)18(26)15-6-5-11-31-15/h5-11,17,27H,4H2,1-3H3/t17-/m1/s1
InChIKeyYNZPZNYMRLRGFJ-QGZVFWFLSA-N
XLogP4.78
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3720106
ethyl 2-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4252419
methyl 2-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2908849
methyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3516579
methyl 2-[2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3509728
methyl 2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40821257
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3380828
methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3382537
methyl 2-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2909469
ethyl 2-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696134
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1050262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 40821260) is ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C.
What is the InChIKey of ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YNZPZNYMRLRGFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c1-4-30-22(29)20-13(3)24-23(32-20)25-17(14-9-7-12(2)8-10-14)16(19(27)21(25)28)18(26)15-6-5-11-31-15/h5-11,17,27H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 40821260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).