6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one

C31H24N4O2S — CID 175666037

IUPAC6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CSc3cccc(Nc4nccc(-c5ccc6ccccc6c5)n4)c3)cc2c1
InChIInChI=1S/C31H24N4O2S/c1-37-26-11-12-28-23(17-26)16-24(30(36)34-28)19-38-27-8-4-7-25(18-27)33-31-32-14-13-29(35-31)22-10-9-20-5-2-3-6-21(20)15-22/h2-18H,19H2,1H3,(H,34,36)(H,32,33,35)
InChIKeyOKSRFAQPEVUSIP-UHFFFAOYSA-N
MW516.63 g/mol
LogP7.18
Rot. Bonds7

About 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one

6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 175666037) has the molecular formula C31H24N4O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID175666037
Molecular FormulaC31H24N4O2S
Molecular Weight516.63 g/mol
Exact Mass516.16
IUPAC Name6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CSc3cccc(Nc4nccc(-c5ccc6ccccc6c5)n4)c3)cc2c1
InChIInChI=1S/C31H24N4O2S/c1-37-26-11-12-28-23(17-26)16-24(30(36)34-28)19-38-27-8-4-7-25(18-27)33-31-32-14-13-29(35-31)22-10-9-20-5-2-3-6-21(20)15-22/h2-18H,19H2,1H3,(H,34,36)(H,32,33,35)
InChIKeyOKSRFAQPEVUSIP-UHFFFAOYSA-N
XLogP7.18
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one (CID 175666037) is 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CSc3cccc(Nc4nccc(-c5ccc6ccccc6c5)n4)c3)cc2c1.
What is the InChIKey of 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is OKSRFAQPEVUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2S/c1-37-26-11-12-28-23(17-26)16-24(30(36)34-28)19-38-27-8-4-7-25(18-27)33-31-32-14-13-29(35-31)22-10-9-20-5-2-3-6-21(20)15-22/h2-18H,19H2,1H3,(H,34,36)(H,32,33,35).
What are the key properties of 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one?
6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 516.63 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 175666037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).