4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid

C15H16N2O2S — CID 63374218

IUPAC4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCCSCC2)c2ccccc2n1
InChIInChI=1S/C15H16N2O2S/c18-15(19)13-10-14(17-6-3-8-20-9-7-17)11-4-1-2-5-12(11)16-13/h1-2,4-5,10H,3,6-9H2,(H,18,19)
InChIKeyFLXHDAKRPBZKQT-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.88
Rot. Bonds2

About 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid

4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid (PubChem CID 63374218) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid
PubChem CID63374218
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCCSCC2)c2ccccc2n1
InChIInChI=1S/C15H16N2O2S/c18-15(19)13-10-14(17-6-3-8-20-9-7-17)11-4-1-2-5-12(11)16-13/h1-2,4-5,10H,3,6-9H2,(H,18,19)
InChIKeyFLXHDAKRPBZKQT-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid?
The IUPAC name of 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid (CID 63374218) is 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid.
What is the SMILES notation for 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid?
The canonical SMILES for 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid is O=C(O)c1cc(N2CCCSCC2)c2ccccc2n1.
What is the InChIKey of 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid?
The InChIKey is FLXHDAKRPBZKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-15(19)13-10-14(17-6-3-8-20-9-7-17)11-4-1-2-5-12(11)16-13/h1-2,4-5,10H,3,6-9H2,(H,18,19).
What are the key properties of 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid?
4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-yl)quinoline-2-carboxylic acid is sourced from PubChem (CID 63374218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).