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

C16H16N2O3S — CID 97463988

IUPAC7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1
InChIInChI=1S/C16H16N2O3S/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/h4,7-9H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyFCVCQQYCMZLJLQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.46
Rot. Bonds2

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

7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463988) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463988
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1
InChIInChI=1S/C16H16N2O3S/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/h4,7-9H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyFCVCQQYCMZLJLQ-UHFFFAOYSA-N
XLogP2.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463988) is 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic 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?
The canonical SMILES for 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is CC(=O)N1CCc2cc(C(=O)O)c(-c3ccsc3)nc2CC1.
What is the InChIKey of 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is FCVCQQYCMZLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/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/h4,7-9H,2-3,5-6H2,1H3,(H,20,21).
What are the key properties of 7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 97463988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).