[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium

C22H27N2O4S2+ — CID 2452422

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium
SMILESCc1cc(C(=O)C[NH+](Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H26N2O4S2/c1-16-11-21(17(2)24(16)13-20-6-4-9-29-20)22(25)14-23(12-19-5-3-8-28-19)18-7-10-30(26,27)15-18/h3-6,8-9,11,18H,7,10,12-15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyZMRVRXFLLKKZJM-SFHVURJKSA-O
MW447.60 g/mol
LogP2.26
Rot. Bonds8

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium (PubChem CID 2452422) has the molecular formula C22H27N2O4S2+ and a molecular weight of 447.60 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium
PubChem CID2452422
Molecular FormulaC22H27N2O4S2+
Molecular Weight447.60 g/mol
Exact Mass447.14
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium
SMILESCc1cc(C(=O)C[NH+](Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H26N2O4S2/c1-16-11-21(17(2)24(16)13-20-6-4-9-29-20)22(25)14-23(12-19-5-3-8-28-19)18-7-10-30(26,27)15-18/h3-6,8-9,11,18H,7,10,12-15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyZMRVRXFLLKKZJM-SFHVURJKSA-O
XLogP2.26
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium with MolForge

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Related Compounds

N-[(furan-2-yl)methyl]-N-[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]-2-phenylethene-1-sulfonamide
CID 2565646
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122585
ethyl (2Z)-2-[(5Z)-3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2489592
N-(furan-2-ylmethyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 4788568
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone
CID 4878362
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 8895200
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 16259952
(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 16293900
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 33213035
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2659448
2-fluoro-N-(furan-2-ylmethyl)-N-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]benzenesulfonamide
CID 4789237
N-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-2-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4794788

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium (CID 2452422) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium is Cc1cc(C(=O)C[NH+](Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium?
The InChIKey is ZMRVRXFLLKKZJM-SFHVURJKSA-O. The full InChI is InChI=1S/C22H26N2O4S2/c1-16-11-21(17(2)24(16)13-20-6-4-9-29-20)22(25)14-23(12-19-5-3-8-28-19)18-7-10-30(26,27)15-18/h3-6,8-9,11,18H,7,10,12-15H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium has a molecular weight of 447.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 2452422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).