[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C18H21N2O5S+ — CID 9054460

IUPAC[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+](C)Cc2ccsc2)c1
InChIInChI=1S/C18H20N2O5S/c1-20(9-12-6-7-26-11-12)10-16(21)19-15-8-13(17(22)24-2)4-5-14(15)18(23)25-3/h4-8,11H,9-10H2,1-3H3,(H,19,21)/p+1
InChIKeyHZFAWZWILLUBAV-UHFFFAOYSA-O
MW377.44 g/mol
LogP0.97
Rot. Bonds7

About [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054460) has the molecular formula C18H21N2O5S+ and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054460
Molecular FormulaC18H21N2O5S+
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+](C)Cc2ccsc2)c1
InChIInChI=1S/C18H20N2O5S/c1-20(9-12-6-7-26-11-12)10-16(21)19-15-8-13(17(22)24-2)4-5-14(15)18(23)25-3/h4-8,11H,9-10H2,1-3H3,(H,19,21)/p+1
InChIKeyHZFAWZWILLUBAV-UHFFFAOYSA-O
XLogP0.97
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2338009
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054520
(4-fluorophenyl)methyl-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9251664
methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
CID 39952261
dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8857832
methyl-[2-(naphthalen-2-ylamino)-2-oxoethyl]-(thiophen-3-ylmethyl)azanium
CID 9054362
methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907135
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054944
(3-fluoro-4-methoxyphenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9431684
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054460) is [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+](C)Cc2ccsc2)c1.
What is the InChIKey of [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is HZFAWZWILLUBAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O5S/c1-20(9-12-6-7-26-11-12)10-16(21)19-15-8-13(17(22)24-2)4-5-14(15)18(23)25-3/h4-8,11H,9-10H2,1-3H3,(H,19,21)/p+1.
What are the key properties of [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 377.44 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).