1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid

C14H17NO3S — CID 77047168

IUPAC1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)C=Cc1cccs1
InChIInChI=1S/C14H17NO3S/c16-13(8-7-11-5-4-10-19-11)15-9-3-1-2-6-12(15)14(17)18/h4-5,7-8,10,12H,1-3,6,9H2,(H,17,18)
InChIKeyFZCTWFWKEGEYHD-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid

1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid (PubChem CID 77047168) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
PubChem CID77047168
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)C=Cc1cccs1
InChIInChI=1S/C14H17NO3S/c16-13(8-7-11-5-4-10-19-11)15-9-3-1-2-6-12(15)14(17)18/h4-5,7-8,10,12H,1-3,6,9H2,(H,17,18)
InChIKeyFZCTWFWKEGEYHD-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 117054526
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239929
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid
CID 107433013
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189

Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid (CID 77047168) is 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)C=Cc1cccs1.
What is the InChIKey of 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid?
The InChIKey is FZCTWFWKEGEYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(8-7-11-5-4-10-19-11)15-9-3-1-2-6-12(15)14(17)18/h4-5,7-8,10,12H,1-3,6,9H2,(H,17,18).
What are the key properties of 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid?
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 77047168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).