methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate

C27H25NO4S — CID 94073158

IUPACmethyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C27H25NO4S/c1-17-4-8-19(9-5-17)23-24(20-10-12-21(13-11-20)27(31)32-2)28(26(30)25(23)29)16-18-6-14-22(33-3)15-7-18/h4-15,24,29H,16H2,1-3H3/t24-/m1/s1
InChIKeyPNMGBKQXMAWVOT-XMMPIXPASA-N
MW459.57 g/mol
LogP5.56
Rot. Bonds6

About methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 94073158) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID94073158
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Namemethyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C27H25NO4S/c1-17-4-8-19(9-5-17)23-24(20-10-12-21(13-11-20)27(31)32-2)28(26(30)25(23)29)16-18-6-14-22(33-3)15-7-18/h4-15,24,29H,16H2,1-3H3/t24-/m1/s1
InChIKeyPNMGBKQXMAWVOT-XMMPIXPASA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate (CID 94073158) is methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(SC)cc2)cc1.
What is the InChIKey of methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is PNMGBKQXMAWVOT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17-4-8-19(9-5-17)23-24(20-10-12-21(13-11-20)27(31)32-2)28(26(30)25(23)29)16-18-6-14-22(33-3)15-7-18/h4-15,24,29H,16H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 459.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 94073158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).