[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C18H29N4O5S+ — CID 9433264

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC
InChIInChI=1S/C18H28N4O5S/c1-6-20-12(23)9-22(7-2)10-13(24)21-17-14(18(26)27-8-3)11(4)15(28-17)16(25)19-5/h6-10H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)/p+1
InChIKeyKLGKQONAAYUMKL-UHFFFAOYSA-O
MW413.52 g/mol
LogP-0.43
Rot. Bonds10

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 9433264) has the molecular formula C18H29N4O5S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID9433264
Molecular FormulaC18H29N4O5S+
Molecular Weight413.52 g/mol
Exact Mass413.19
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC
InChIInChI=1S/C18H28N4O5S/c1-6-20-12(23)9-22(7-2)10-13(24)21-17-14(18(26)27-8-3)11(4)15(28-17)16(25)19-5/h6-10H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)/p+1
InChIKeyKLGKQONAAYUMKL-UHFFFAOYSA-O
XLogP-0.43
TPSA118.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium with MolForge

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Related Compounds

ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2657293
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8705585
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8829031
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 9433264) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)CC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is KLGKQONAAYUMKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O5S/c1-6-20-12(23)9-22(7-2)10-13(24)21-17-14(18(26)27-8-3)11(4)15(28-17)16(25)19-5/h6-10H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)/p+1.
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 413.52 g/mol, XLogP of -0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 9433264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).