[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

C16H25N4O4S+ — CID 9053473

IUPAC[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C16H24N4O4S/c1-4-24-16(23)12-10(13(15(22)18-2)25-14(12)17)7-20(3)8-11(21)19-9-5-6-9/h9H,4-8,17H2,1-3H3,(H,18,22)(H,19,21)/p+1
InChIKeyKLYFNMUAMBSDMG-UHFFFAOYSA-O
MW369.47 g/mol
LogP-0.84
Rot. Bonds8

About [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 9053473) has the molecular formula C16H25N4O4S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID9053473
Molecular FormulaC16H25N4O4S+
Molecular Weight369.47 g/mol
Exact Mass369.16
IUPAC Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C16H24N4O4S/c1-4-24-16(23)12-10(13(15(22)18-2)25-14(12)17)7-20(3)8-11(21)19-9-5-6-9/h9H,4-8,17H2,1-3H3,(H,18,22)(H,19,21)/p+1
InChIKeyKLYFNMUAMBSDMG-UHFFFAOYSA-O
XLogP-0.84
TPSA114.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9169388
ethyl 2-amino-5-(methylcarbamoyl)-4-[(4-methylpiperidin-1-yl)methyl]thiophene-3-carboxylate
CID 8543423
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8899115
ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103423708
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053084
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053783
ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 64892023
ethyl 4-amino-5-(cyclopropylcarbamoyl)-2-(propylamino)thiophene-3-carboxylate
CID 103423052

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 9053473) is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is CCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+](C)CC(=O)NC1CC1.
What is the InChIKey of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is KLYFNMUAMBSDMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N4O4S/c1-4-24-16(23)12-10(13(15(22)18-2)25-14(12)17)7-20(3)8-11(21)19-9-5-6-9/h9H,4-8,17H2,1-3H3,(H,18,22)(H,19,21)/p+1.
What are the key properties of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 369.47 g/mol, XLogP of -0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9053473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).