[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

C23H23NO4S — CID 7891009

IUPAC[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cc(C(=O)[C@@H](C)OC(=O)CCC(=O)c2cccs2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-15-14-19(16(2)24(15)18-8-5-4-6-9-18)23(27)17(3)28-22(26)12-11-20(25)21-10-7-13-29-21/h4-10,13-14,17H,11-12H2,1-3H3/t17-/m1/s1
InChIKeyQREOZFCINBLFAQ-QGZVFWFLSA-N
MW409.51 g/mol
LogP4.93
Rot. Bonds8

About [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate

[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7891009) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7891009
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cc(C(=O)[C@@H](C)OC(=O)CCC(=O)c2cccs2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H23NO4S/c1-15-14-19(16(2)24(15)18-8-5-4-6-9-18)23(27)17(3)28-22(26)12-11-20(25)21-10-7-13-29-21/h4-10,13-14,17H,11-12H2,1-3H3/t17-/m1/s1
InChIKeyQREOZFCINBLFAQ-QGZVFWFLSA-N
XLogP4.93
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.93
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

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225140
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175446
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890265
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7224460
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7275169
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46644319
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261664
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261666
ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate
CID 5213306

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7891009) is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1cc(C(=O)[C@@H](C)OC(=O)CCC(=O)c2cccs2)c(C)n1-c1ccccc1.
What is the InChIKey of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is QREOZFCINBLFAQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-15-14-19(16(2)24(15)18-8-5-4-6-9-18)23(27)17(3)28-22(26)12-11-20(25)21-10-7-13-29-21/h4-10,13-14,17H,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate?
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 409.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7891009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).