3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid

C14H21NO2S — CID 64527523

IUPAC3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)N2CCCCCC2)s1
InChIInChI=1S/C14H21NO2S/c1-11-6-7-13(18-11)12(10-14(16)17)15-8-4-2-3-5-9-15/h6-7,12H,2-5,8-10H2,1H3,(H,16,17)
InChIKeyKJBRCKSYUYFIHO-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.45
Rot. Bonds4

About 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid

3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid (PubChem CID 64527523) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
PubChem CID64527523
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)N2CCCCCC2)s1
InChIInChI=1S/C14H21NO2S/c1-11-6-7-13(18-11)12(10-14(16)17)15-8-4-2-3-5-9-15/h6-7,12H,2-5,8-10H2,1H3,(H,16,17)
InChIKeyKJBRCKSYUYFIHO-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527165
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
ethyl 3-(5-ethylthiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 64541181
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351
3-(2-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 64526440
N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-1-carboxamide
CID 113226653
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid (CID 64527523) is 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid is Cc1ccc(C(CC(=O)O)N2CCCCCC2)s1.
What is the InChIKey of 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid?
The InChIKey is KJBRCKSYUYFIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-6-7-13(18-11)12(10-14(16)17)15-8-4-2-3-5-9-15/h6-7,12H,2-5,8-10H2,1H3,(H,16,17).
What are the key properties of 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid?
3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 64527523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).