[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C24H23FN2O4S — CID 27066947

IUPAC[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccc3SCC(N)=O)c2C)cc1F
InChIInChI=1S/C24H23FN2O4S/c1-14-8-9-17(11-20(14)25)27-15(2)10-19(16(27)3)21(28)12-31-24(30)18-6-4-5-7-22(18)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29)
InChIKeyNTEOMTFQTJBJJZ-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.16
Rot. Bonds8

About [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 27066947) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID27066947
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccc3SCC(N)=O)c2C)cc1F
InChIInChI=1S/C24H23FN2O4S/c1-14-8-9-17(11-20(14)25)27-15(2)10-19(16(27)3)21(28)12-31-24(30)18-6-4-5-7-22(18)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29)
InChIKeyNTEOMTFQTJBJJZ-UHFFFAOYSA-N
XLogP4.16
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.16
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

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693471
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819109
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605081
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41351015
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605610
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 27066947) is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccc3SCC(N)=O)c2C)cc1F.
What is the InChIKey of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is NTEOMTFQTJBJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-14-8-9-17(11-20(14)25)27-15(2)10-19(16(27)3)21(28)12-31-24(30)18-6-4-5-7-22(18)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29).
What are the key properties of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 454.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 27066947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).