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

C28H24ClN3O2S — CID 118955631

IUPAC6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCc1cscc1-c1cccc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1
InChIInChI=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
InChIKeyLMMNDXIKERCSIM-SFHVURJKSA-N
MW502.04 g/mol
LogP7.37
Rot. Bonds7

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 Name6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
PubChem CID118955631
Molecular FormulaC28H24ClN3O2S
Molecular Weight502.04 g/mol
Exact Mass501.13
IUPAC Name6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCc1cscc1-c1cccc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)c1
InChIInChI=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
InChIKeyLMMNDXIKERCSIM-SFHVURJKSA-N
XLogP7.37
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).