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

C25H26N2O4S — CID 73058504

IUPACmethyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(N(C)C(C)=O)cc3)c2C)cc1
InChIInChI=1S/C25H26N2O4S/c1-16-14-23(17(2)27(16)21-8-6-19(7-9-21)25(30)31-5)24(29)15-32-22-12-10-20(11-13-22)26(4)18(3)28/h6-14H,15H2,1-5H3
InChIKeyNADNOPSVGHDFRP-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.84
Rot. Bonds7

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

methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 73058504) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID73058504
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Namemethyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(N(C)C(C)=O)cc3)c2C)cc1
InChIInChI=1S/C25H26N2O4S/c1-16-14-23(17(2)27(16)21-8-6-19(7-9-21)25(30)31-5)24(29)15-32-22-12-10-20(11-13-22)26(4)18(3)28/h6-14H,15H2,1-5H3
InChIKeyNADNOPSVGHDFRP-UHFFFAOYSA-N
XLogP4.84
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

VU0155094
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Methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
CID 2411794
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
methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate
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Methyl 4-[2,5-dimethyl-3-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 73058454
Methyl 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]benzoate
CID 2404492
(2-Oxo-2-thiophen-2-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275129
Ethyl 2-methyl-6-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)pyridine-3-carboxylate
CID 53375491
Ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
CID 67411597
methyl 4-(2,5-dimethyl-3-{(Z)-[4-oxo-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoate
CID 1363571
Methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 73058504) is methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(N(C)C(C)=O)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is NADNOPSVGHDFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16-14-23(17(2)27(16)21-8-6-19(7-9-21)25(30)31-5)24(29)15-32-22-12-10-20(11-13-22)26(4)18(3)28/h6-14H,15H2,1-5H3.
What are the key properties of methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 450.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 73058504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).