[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium

C18H28N3O4S+ — CID 9053783

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C18H27N3O4S/c1-5-25-18(24)13-8-14(11(2)3)26-17(13)20-16(23)10-21(4)9-15(22)19-12-6-7-12/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,22)(H,20,23)/p+1
InChIKeyVQACJDNWHMPNJF-UHFFFAOYSA-O
MW382.51 g/mol
LogP0.78
Rot. Bonds9

About [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 9053783) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID9053783
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C18H27N3O4S/c1-5-25-18(24)13-8-14(11(2)3)26-17(13)20-16(23)10-21(4)9-15(22)19-12-6-7-12/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,22)(H,20,23)/p+1
InChIKeyVQACJDNWHMPNJF-UHFFFAOYSA-O
XLogP0.78
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 8748488
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053084
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
methyl 1-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8741646
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3642795
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium (CID 9053783) is [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium is CCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+](C)CC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is VQACJDNWHMPNJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-5-25-18(24)13-8-14(11(2)3)26-17(13)20-16(23)10-21(4)9-15(22)19-12-6-7-12/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 382.51 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9053783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).