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

C18H17F3N2O5S — CID 118742564

IUPAC7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O3S.C2HF3O2/c1-10(19)18-5-2-11-8-13(16(20)21)15(12-4-7-22-9-12)17-14(11)3-6-18;3-2(4,5)1(6)7/h4,7-9H,2-3,5-6H2,1H3,(H,20,21);(H,6,7)
InChIKeyQNOCDQOBLDCLKY-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.09
Rot. Bonds2

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

7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118742564) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is 7-acetyl-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-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118742564
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O3S.C2HF3O2/c1-10(19)18-5-2-11-8-13(16(20)21)15(12-4-7-22-9-12)17-14(11)3-6-18;3-2(4,5)1(6)7/h4,7-9H,2-3,5-6H2,1H3,(H,20,21);(H,6,7)
InChIKeyQNOCDQOBLDCLKY-UHFFFAOYSA-N
XLogP3.09
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-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-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118742564) is 7-acetyl-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-acetyl-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-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QNOCDQOBLDCLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S.C2HF3O2/c1-10(19)18-5-2-11-8-13(16(20)21)15(12-4-7-22-9-12)17-14(11)3-6-18;3-2(4,5)1(6)7/h4,7-9H,2-3,5-6H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
7-acetyl-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 430.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-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 118742564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).