[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

C20H23N4O2S+ — CID 8677435

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCc1c(C#N)c(NC(=O)C[NH+](C)Cc2cccs2)n(Cc2ccco2)c1C
InChIInChI=1S/C20H22N4O2S/c1-14-15(2)24(11-16-6-4-8-26-16)20(18(14)10-21)22-19(25)13-23(3)12-17-7-5-9-27-17/h4-9H,11-13H2,1-3H3,(H,22,25)/p+1
InChIKeyBKRKQMKCRFJMMI-UHFFFAOYSA-O
MW383.50 g/mol
LogP2.33
Rot. Bonds7

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8677435) has the molecular formula C20H23N4O2S+ and a molecular weight of 383.50 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8677435
Molecular FormulaC20H23N4O2S+
Molecular Weight383.50 g/mol
Exact Mass383.15
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCc1c(C#N)c(NC(=O)C[NH+](C)Cc2cccs2)n(Cc2ccco2)c1C
InChIInChI=1S/C20H22N4O2S/c1-14-15(2)24(11-16-6-4-8-26-16)20(18(14)10-21)22-19(25)13-23(3)12-17-7-5-9-27-17/h4-9H,11-13H2,1-3H3,(H,22,25)/p+1
InChIKeyBKRKQMKCRFJMMI-UHFFFAOYSA-O
XLogP2.33
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8677435) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is Cc1c(C#N)c(NC(=O)C[NH+](C)Cc2cccs2)n(Cc2ccco2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is BKRKQMKCRFJMMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2S/c1-14-15(2)24(11-16-6-4-8-26-16)20(18(14)10-21)22-19(25)13-23(3)12-17-7-5-9-27-17/h4-9H,11-13H2,1-3H3,(H,22,25)/p+1.
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 383.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8677435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).