[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium

C14H22N3O4S+ — CID 8771927

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]CC(=O)NC)sc(C)c1C
InChIInChI=1S/C14H21N3O4S/c1-5-21-14(20)12-8(2)9(3)22-13(12)17-11(19)7-16-6-10(18)15-4/h16H,5-7H2,1-4H3,(H,15,18)(H,17,19)/p+1
InChIKeyUHCLTJLIJPAAQF-UHFFFAOYSA-O
MW328.41 g/mol
LogP-0.21
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium (PubChem CID 8771927) has the molecular formula C14H22N3O4S+ and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
PubChem CID8771927
Molecular FormulaC14H22N3O4S+
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]CC(=O)NC)sc(C)c1C
InChIInChI=1S/C14H21N3O4S/c1-5-21-14(20)12-8(2)9(3)22-13(12)17-11(19)7-16-6-10(18)15-4/h16H,5-7H2,1-4H3,(H,15,18)(H,17,19)/p+1
InChIKeyUHCLTJLIJPAAQF-UHFFFAOYSA-O
XLogP-0.21
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772093
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium (CID 8771927) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium is CCOC(=O)c1c(NC(=O)C[NH2+]CC(=O)NC)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The InChIKey is UHCLTJLIJPAAQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O4S/c1-5-21-14(20)12-8(2)9(3)22-13(12)17-11(19)7-16-6-10(18)15-4/h16H,5-7H2,1-4H3,(H,15,18)(H,17,19)/p+1.
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium has a molecular weight of 328.41 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8771927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).