6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

C28H24ClN3O2S — CID 118955631

About 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (PubChem CID 118955631) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
• PubChem CID: 118955631
• Molecular Formula: C28H24ClN3O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.13
• IUPAC Name: 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
• SMILES: Cc1cscc1-c1cccc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1
• InChI: InChI=1S/C28H24ClN3O2S/c1-17-15-35-16-24(17)19-6-5-8-21(10-19)31-18(2)23-11-20-12-25(29)27(13-26(20)32-28(23)33)34-14-22-7-3-4-9-30-22/h3-13,15-16,18,31H,14H2,1-2H3,(H,32,33)/t18-/m0/s1
• InChIKey: LMMNDXIKERCSIM-SFHVURJKSA-N
• XLogP: 7.37
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?

The IUPAC name of 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (CID 118955631) is 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.

What is the SMILES notation for 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?

The canonical SMILES for 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is Cc1cscc1-c1cccc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1.

What is the InChIKey of 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?

The InChIKey is LMMNDXIKERCSIM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-17-15-35-16-24(17)19-6-5-8-21(10-19)31-18(2)23-11-20-12-25(29)27(13-26(20)32-28(23)33)34-14-22-7-3-4-9-30-22/h3-13,15-16,18,31H,14H2,1-2H3,(H,32,33)/t18-/m0/s1.

What are the key properties of 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?

6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one has a molecular weight of 502.04 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is sourced from PubChem (CID 118955631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).