[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

C20H25FN3O4S+ — CID 2658889

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(F)cc2)sc(C(=O)NC)c1C
InChIInChI=1S/C20H24FN3O4S/c1-5-28-20(27)16-12(2)17(18(26)22-3)29-19(16)23-15(25)11-24(4)10-13-6-8-14(21)9-7-13/h6-9H,5,10-11H2,1-4H3,(H,22,26)(H,23,25)/p+1
InChIKeyLBRWAVAHDCCZFN-UHFFFAOYSA-O
MW422.50 g/mol
LogP1.39
Rot. Bonds8

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 2658889) has the molecular formula C20H25FN3O4S+ and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID2658889
Molecular FormulaC20H25FN3O4S+
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(F)cc2)sc(C(=O)NC)c1C
InChIInChI=1S/C20H24FN3O4S/c1-5-28-20(27)16-12(2)17(18(26)22-3)29-19(16)23-15(25)11-24(4)10-13-6-8-14(21)9-7-13/h6-9H,5,10-11H2,1-4H3,(H,22,26)(H,23,25)/p+1
InChIKeyLBRWAVAHDCCZFN-UHFFFAOYSA-O
XLogP1.39
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (CID 2658889) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is CCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(F)cc2)sc(C(=O)NC)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is LBRWAVAHDCCZFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O4S/c1-5-28-20(27)16-12(2)17(18(26)22-3)29-19(16)23-15(25)11-24(4)10-13-6-8-14(21)9-7-13/h6-9H,5,10-11H2,1-4H3,(H,22,26)(H,23,25)/p+1.
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 422.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 2658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).