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

C17H16F3N3O5S — CID 118742554

IUPAC7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N3O3S.C2HF3O2/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;3-2(4,5)1(6)7/h3,6-8H,1-2,4-5H2,(H2,16,21)(H,19,20);(H,6,7)
InChIKeyHZVWNGZSCKJLKZ-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.62
Rot. Bonds2

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

7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118742554) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118742554
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N3O3S.C2HF3O2/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;3-2(4,5)1(6)7/h3,6-8H,1-2,4-5H2,(H2,16,21)(H,19,20);(H,6,7)
InChIKeyHZVWNGZSCKJLKZ-UHFFFAOYSA-N
XLogP2.62
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118742554) is 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HZVWNGZSCKJLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S.C2HF3O2/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;3-2(4,5)1(6)7/h3,6-8H,1-2,4-5H2,(H2,16,21)(H,19,20);(H,6,7).
What are the key properties of 7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
7-carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 431.39 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).