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

C23H20N2O7S2 — CID 3769346

IUPACmethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-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)C2c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C23H20N2O7S2/c1-11-20(22(29)32-4)34-23(24-11)25-17(12-7-8-13(30-2)14(10-12)31-3)16(19(27)21(25)28)18(26)15-6-5-9-33-15/h5-10,17,27H,1-4H3
InChIKeyRYLVWNSLKAPWQS-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.10
Rot. Bonds7

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

methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3769346) has the molecular formula C23H20N2O7S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3769346
Molecular FormulaC23H20N2O7S2
Molecular Weight500.55 g/mol
Exact Mass500.07
IUPAC Namemethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-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)C2c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C23H20N2O7S2/c1-11-20(22(29)32-4)34-23(24-11)25-17(12-7-8-13(30-2)14(10-12)31-3)16(19(27)21(25)28)18(26)15-6-5-9-33-15/h5-10,17,27H,1-4H3
InChIKeyRYLVWNSLKAPWQS-UHFFFAOYSA-N
XLogP4.10
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3769346) is methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-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-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-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)C2c2ccc(OC)c(OC)c2)nc1C.
What is the InChIKey of methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RYLVWNSLKAPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S2/c1-11-20(22(29)32-4)34-23(24-11)25-17(12-7-8-13(30-2)14(10-12)31-3)16(19(27)21(25)28)18(26)15-6-5-9-33-15/h5-10,17,27H,1-4H3.
What are the key properties of methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3769346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).