[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate

C13H18N2O3S — CID 61315453

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate
SMILESNc1ccsc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C13H18N2O3S/c14-10-5-8-19-12(10)13(17)18-9-11(16)15-6-3-1-2-4-7-15/h5,8H,1-4,6-7,9,14H2
InChIKeyZYQMJLMLDVBDDH-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.89
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate (PubChem CID 61315453) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate
PubChem CID61315453
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate
SMILESNc1ccsc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C13H18N2O3S/c14-10-5-8-19-12(10)13(17)18-9-11(16)15-6-3-1-2-4-7-15/h5,8H,1-4,6-7,9,14H2
InChIKeyZYQMJLMLDVBDDH-UHFFFAOYSA-N
XLogP1.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154
[2-(cycloheptylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 62574037
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-oxo-2-(propan-2-ylamino)ethyl] 3-aminothiophene-2-carboxylate
CID 61316599
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
[2-(azocan-1-yl)-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 18122805
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
CID 104700413
[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316115

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate (CID 61315453) is [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate is Nc1ccsc1C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
The InChIKey is ZYQMJLMLDVBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-10-5-8-19-12(10)13(17)18-9-11(16)15-6-3-1-2-4-7-15/h5,8H,1-4,6-7,9,14H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate is sourced from PubChem (CID 61315453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).