[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C27H25NO6S — CID 46426168

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C27H25NO6S/c1-19-15-24(20(2)28(19)16-21-9-5-3-6-10-21)25(29)17-34-27(30)26-22(13-14-33-26)18-35(31,32)23-11-7-4-8-12-23/h3-15H,16-18H2,1-2H3
InChIKeyUUAXQFLTIGJMIQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.76
Rot. Bonds9

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 46426168) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID46426168
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C27H25NO6S/c1-19-15-24(20(2)28(19)16-21-9-5-3-6-10-21)25(29)17-34-27(30)26-22(13-14-33-26)18-35(31,32)23-11-7-4-8-12-23/h3-15H,16-18H2,1-2H3
InChIKeyUUAXQFLTIGJMIQ-UHFFFAOYSA-N
XLogP4.76
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908299
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467064
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509051
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672303

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 46426168) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1cc(C(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is UUAXQFLTIGJMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-19-15-24(20(2)28(19)16-21-9-5-3-6-10-21)25(29)17-34-27(30)26-22(13-14-33-26)18-35(31,32)23-11-7-4-8-12-23/h3-15H,16-18H2,1-2H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 46426168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).