2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C15H20N2O2S — CID 80587056

IUPAC2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CCCS1)CCCC2
InChIInChI=1S/C15H20N2O2S/c18-15(19)12-8-10-4-1-2-6-13(10)17-14(12)16-9-11-5-3-7-20-11/h8,11H,1-7,9H2,(H,16,17)(H,18,19)
InChIKeyULWCBMKTXHSRSF-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.97
Rot. Bonds4

About 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 80587056) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID80587056
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CCCS1)CCCC2
InChIInChI=1S/C15H20N2O2S/c18-15(19)12-8-10-4-1-2-6-13(10)17-14(12)16-9-11-5-3-7-20-11/h8,11H,1-7,9H2,(H,16,17)(H,18,19)
InChIKeyULWCBMKTXHSRSF-UHFFFAOYSA-N
XLogP2.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 80587056) is 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C(O)c1cc2c(nc1NCC1CCCS1)CCCC2.
What is the InChIKey of 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is ULWCBMKTXHSRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c18-15(19)12-8-10-4-1-2-6-13(10)17-14(12)16-9-11-5-3-7-20-11/h8,11H,1-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 80587056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).