7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C15H15N3O3S — CID 97463990

IUPAC7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESNC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1
InChIInChI=1S/C15H15N3O3S/c16-15(21)18-4-1-9-7-11(14(19)20)13(10-3-6-22-8-10)17-12(9)2-5-18/h3,6-8H,1-2,4-5H2,(H2,16,21)(H,19,20)
InChIKeyZBFRHHQOTRJZIB-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.99
Rot. Bonds2

About 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463990) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463990
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESNC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1
InChIInChI=1S/C15H15N3O3S/c16-15(21)18-4-1-9-7-11(14(19)20)13(10-3-6-22-8-10)17-12(9)2-5-18/h3,6-8H,1-2,4-5H2,(H2,16,21)(H,19,20)
InChIKeyZBFRHHQOTRJZIB-UHFFFAOYSA-N
XLogP1.99
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463990) is 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is NC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.
What is the InChIKey of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is ZBFRHHQOTRJZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c16-15(21)18-4-1-9-7-11(14(19)20)13(10-3-6-22-8-10)17-12(9)2-5-18/h3,6-8H,1-2,4-5H2,(H2,16,21)(H,19,20).
What are the key properties of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).