[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C18H23N2O4S2+ — CID 9054716

IUPAC[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccsc2)sc(C(C)=O)c1C
InChIInChI=1S/C18H22N2O4S2/c1-5-24-18(23)15-11(2)16(12(3)21)26-17(15)19-14(22)9-20(4)8-13-6-7-25-10-13/h6-7,10H,5,8-9H2,1-4H3,(H,19,22)/p+1
InChIKeyZXLMMCCLVYDMLM-UHFFFAOYSA-O
MW395.53 g/mol
LogP2.15
Rot. Bonds8

About [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054716) has the molecular formula C18H23N2O4S2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054716
Molecular FormulaC18H23N2O4S2+
Molecular Weight395.53 g/mol
Exact Mass395.11
IUPAC Name[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccsc2)sc(C(C)=O)c1C
InChIInChI=1S/C18H22N2O4S2/c1-5-24-18(23)15-11(2)16(12(3)21)26-17(15)19-14(22)9-20(4)8-13-6-7-25-10-13/h6-7,10H,5,8-9H2,1-4H3,(H,19,22)/p+1
InChIKeyZXLMMCCLVYDMLM-UHFFFAOYSA-O
XLogP2.15
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium with MolForge

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Related Compounds

[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
CID 2698685
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2657293
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519

Frequently Asked Questions

What is the IUPAC name of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054716) is [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is CCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccsc2)sc(C(C)=O)c1C.
What is the InChIKey of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is ZXLMMCCLVYDMLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O4S2/c1-5-24-18(23)15-11(2)16(12(3)21)26-17(15)19-14(22)9-20(4)8-13-6-7-25-10-13/h6-7,10H,5,8-9H2,1-4H3,(H,19,22)/p+1.
What are the key properties of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 395.53 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).