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

C22H18N2O6S2 — CID 40821257

IUPACmethyl 2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(OC)c2)nc1C
InChIInChI=1S/C22H18N2O6S2/c1-11-19(21(28)30-3)32-22(23-11)24-16(12-6-4-7-13(10-12)29-2)15(18(26)20(24)27)17(25)14-8-5-9-31-14/h4-10,16,26H,1-3H3/t16-/m0/s1
InChIKeyRZNHXAJGWHNWMG-INIZCTEOSA-N
MW470.53 g/mol
LogP4.09
Rot. Bonds6

About 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

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 (PubChem CID 40821257) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID40821257
Molecular FormulaC22H18N2O6S2
Molecular Weight470.53 g/mol
Exact Mass470.06
IUPAC Namemethyl 2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(OC)c2)nc1C
InChIInChI=1S/C22H18N2O6S2/c1-11-19(21(28)30-3)32-22(23-11)24-16(12-6-4-7-13(10-12)29-2)15(18(26)20(24)27)17(25)14-8-5-9-31-14/h4-10,16,26H,1-3H3/t16-/m0/s1
InChIKeyRZNHXAJGWHNWMG-INIZCTEOSA-N
XLogP4.09
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[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
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-[(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
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-[2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733471
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
(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
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7031233
4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108698690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(OC)c2)nc1C.
What is the InChIKey of 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?
The InChIKey is RZNHXAJGWHNWMG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c1-11-19(21(28)30-3)32-22(23-11)24-16(12-6-4-7-13(10-12)29-2)15(18(26)20(24)27)17(25)14-8-5-9-31-14/h4-10,16,26H,1-3H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).