methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H24N2O4S — CID 4043841

IUPACmethyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C24H24N2O4S/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)
InChIKeyBCNKQXDDMIBITO-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.81
Rot. Bonds7

About methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 4043841) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID4043841
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Namemethyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C24H24N2O4S/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)
InChIKeyBCNKQXDDMIBITO-UHFFFAOYSA-N
XLogP4.81
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
CID 2411794
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2449382
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 16304931
[1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 24687719
Methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058498
Methyl 4-[({[4,6-dimethyl-3-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 16014785
N-[4-[[2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide
CID 2083535
Ethyl 4-[[2-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]benzoate
CID 2466640
methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 4223397
Ethyl 2-methyl-1-(3-{[3-(methylsulfanyl)phenyl]carbamoyl}phenyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 4455279
Methyl 4-[2,5-dimethyl-3-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 73058454
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 135690791

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 4043841) is methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is BCNKQXDDMIBITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27).
What are the key properties of methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 436.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(4-acetamidophenyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 4043841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).