ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

C17H28N3O3S+ — CID 8929818

IUPACethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H27N3O3S/c1-5-23-17(22)13-12(14(16(21)19-4)24-15(13)18)9-20-7-10(2)6-11(3)8-20/h10-11H,5-9,18H2,1-4H3,(H,19,21)/p+1/t10-,11+
InChIKeyAWTFVWDCAOXERM-PHIMTYICSA-O
MW354.50 g/mol
LogP0.93
Rot. Bonds5

About ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8929818) has the molecular formula C17H28N3O3S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8929818
Molecular FormulaC17H28N3O3S+
Molecular Weight354.50 g/mol
Exact Mass354.18
IUPAC Nameethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H27N3O3S/c1-5-23-17(22)13-12(14(16(21)19-4)24-15(13)18)9-20-7-10(2)6-11(3)8-20/h10-11H,5-9,18H2,1-4H3,(H,19,21)/p+1/t10-,11+
InChIKeyAWTFVWDCAOXERM-PHIMTYICSA-O
XLogP0.93
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-5-(methylcarbamoyl)-4-[(4-methylpiperidin-1-yl)methyl]thiophene-3-carboxylate
CID 8543423
ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8899115
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053473
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9169388
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923331
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8929818) is ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+]1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is AWTFVWDCAOXERM-PHIMTYICSA-O. The full InChI is InChI=1S/C17H27N3O3S/c1-5-23-17(22)13-12(14(16(21)19-4)24-15(13)18)9-20-7-10(2)6-11(3)8-20/h10-11H,5-9,18H2,1-4H3,(H,19,21)/p+1/t10-,11+.
What are the key properties of ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8929818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).