5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one

C22H16Cl2N2O3S — CID 54704974

IUPAC5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)cc(Cl)c2c(O)c1Sc1ccc(OCCc2ccccn2)cc1
InChIInChI=1S/C22H16Cl2N2O3S/c23-13-11-17(24)19-18(12-13)26-22(28)21(20(19)27)30-16-6-4-15(5-7-16)29-10-8-14-3-1-2-9-25-14/h1-7,9,11-12H,8,10H2,(H2,26,27,28)
InChIKeyWFKDZSNORUWRJX-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.71
Rot. Bonds6

About 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one

5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one (PubChem CID 54704974) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one.

Molecular Properties

Compound Name5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one
PubChem CID54704974
Molecular FormulaC22H16Cl2N2O3S
Molecular Weight459.35 g/mol
Exact Mass458.03
IUPAC Name5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)cc(Cl)c2c(O)c1Sc1ccc(OCCc2ccccn2)cc1
InChIInChI=1S/C22H16Cl2N2O3S/c23-13-11-17(24)19-18(12-13)26-22(28)21(20(19)27)30-16-6-4-15(5-7-16)29-10-8-14-3-1-2-9-25-14/h1-7,9,11-12H,8,10H2,(H2,26,27,28)
InChIKeyWFKDZSNORUWRJX-UHFFFAOYSA-N
XLogP5.71
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one?
The IUPAC name of 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one (CID 54704974) is 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one.
What is the SMILES notation for 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one?
The canonical SMILES for 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one is O=c1[nH]c2cc(Cl)cc(Cl)c2c(O)c1Sc1ccc(OCCc2ccccn2)cc1.
What is the InChIKey of 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one?
The InChIKey is WFKDZSNORUWRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c23-13-11-17(24)19-18(12-13)26-22(28)21(20(19)27)30-16-6-4-15(5-7-16)29-10-8-14-3-1-2-9-25-14/h1-7,9,11-12H,8,10H2,(H2,26,27,28).
What are the key properties of 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one?
5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one has a molecular weight of 459.35 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]sulfanyl-1H-quinolin-2-one is sourced from PubChem (CID 54704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).