2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one

C22H17ClN4O2S — CID 146366196

IUPAC2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
SMILESCc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2O)s1
InChIInChI=1S/C22H17ClN4O2S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20/h3-11,21,28H,1-2H3/t11-,21?/m0/s1
InChIKeyKJLRKSXGHCKLKS-QHIQZGGMSA-N
MW436.92 g/mol
LogP4.92
Rot. Bonds3

About 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one

2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 146366196) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID146366196
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one
SMILESCc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2O)s1
InChIInChI=1S/C22H17ClN4O2S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20/h3-11,21,28H,1-2H3/t11-,21?/m0/s1
InChIKeyKJLRKSXGHCKLKS-QHIQZGGMSA-N
XLogP4.92
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one (CID 146366196) is 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one is Cc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2O)s1.
What is the InChIKey of 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is KJLRKSXGHCKLKS-QHIQZGGMSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20/h3-11,21,28H,1-2H3/t11-,21?/m0/s1.
What are the key properties of 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one?
2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 436.92 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 146366196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).