N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide

C21H13Cl2N3O3S — CID 54704971

IUPACN-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)cc1)c1cccnc1
InChIInChI=1S/C21H13Cl2N3O3S/c22-12-8-15(23)17-16(9-12)26-21(29)19(18(17)27)30-14-5-3-13(4-6-14)25-20(28)11-2-1-7-24-10-11/h1-10H,(H,25,28)(H2,26,27,29)
InChIKeyBLNABFIJFIWENG-UHFFFAOYSA-N
MW458.33 g/mol
LogP5.34
Rot. Bonds4

About N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide

N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide (PubChem CID 54704971) has the molecular formula C21H13Cl2N3O3S and a molecular weight of 458.33 g/mol. Its IUPAC name is N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide
PubChem CID54704971
Molecular FormulaC21H13Cl2N3O3S
Molecular Weight458.33 g/mol
Exact Mass457.01
IUPAC NameN-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)cc1)c1cccnc1
InChIInChI=1S/C21H13Cl2N3O3S/c22-12-8-15(23)17-16(9-12)26-21(29)19(18(17)27)30-14-5-3-13(4-6-14)25-20(28)11-2-1-7-24-10-11/h1-10H,(H,25,28)(H2,26,27,29)
InChIKeyBLNABFIJFIWENG-UHFFFAOYSA-N
XLogP5.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide (CID 54704971) is N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)cc1)c1cccnc1.
What is the InChIKey of N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide?
The InChIKey is BLNABFIJFIWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3S/c22-12-8-15(23)17-16(9-12)26-21(29)19(18(17)27)30-14-5-3-13(4-6-14)25-20(28)11-2-1-7-24-10-11/h1-10H,(H,25,28)(H2,26,27,29).
What are the key properties of N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide?
N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide has a molecular weight of 458.33 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 54704971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).