[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C21H21NO5S — CID 4785147

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C21H21NO5S/c1-14-11-17(15(2)22(14)12-16-5-3-9-26-16)19(24)13-27-21(25)8-7-18(23)20-6-4-10-28-20/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyRKWLNXHNTXARFS-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.20
Rot. Bonds9

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4785147) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4785147
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C21H21NO5S/c1-14-11-17(15(2)22(14)12-16-5-3-9-26-16)19(24)13-27-21(25)8-7-18(23)20-6-4-10-28-20/h3-6,9-11H,7-8,12-13H2,1-2H3
InChIKeyRKWLNXHNTXARFS-UHFFFAOYSA-N
XLogP4.20
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731692
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122585
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4682794
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3963302
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2659430
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 3332687
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4652121
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3912717
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665439

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4785147) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is RKWLNXHNTXARFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-11-17(15(2)22(14)12-16-5-3-9-26-16)19(24)13-27-21(25)8-7-18(23)20-6-4-10-28-20/h3-6,9-11H,7-8,12-13H2,1-2H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 399.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4785147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).