ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate

C16H26N3O3S+ — CID 8895766

IUPACethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+]1CCCCCC1
InChIInChI=1S/C16H25N3O3S/c1-3-22-16(21)12-11(10-19-8-6-4-5-7-9-19)13(15(20)18-2)23-14(12)17/h3-10,17H2,1-2H3,(H,18,20)/p+1
InChIKeyPNBDULPZFACJEV-UHFFFAOYSA-O
MW340.47 g/mol
LogP0.83
Rot. Bonds5

About ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8895766) has the molecular formula C16H26N3O3S+ and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8895766
Molecular FormulaC16H26N3O3S+
Molecular Weight340.47 g/mol
Exact Mass340.17
IUPAC Nameethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+]1CCCCCC1
InChIInChI=1S/C16H25N3O3S/c1-3-22-16(21)12-11(10-19-8-6-4-5-7-9-19)13(15(20)18-2)23-14(12)17/h3-10,17H2,1-2H3,(H,18,20)/p+1
InChIKeyPNBDULPZFACJEV-UHFFFAOYSA-O
XLogP0.83
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.83
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-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
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
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-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053473
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate
CID 2393624
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9349386
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8895766) is ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+]1CCCCCC1.
What is the InChIKey of ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is PNBDULPZFACJEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O3S/c1-3-22-16(21)12-11(10-19-8-6-4-5-7-9-19)13(15(20)18-2)23-14(12)17/h3-10,17H2,1-2H3,(H,18,20)/p+1.
What are the key properties of ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 0.83, 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-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8895766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).