4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one

C20H15N3O2S — CID 135770818

IUPAC4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2cc(=O)[nH]c3ccccc23)[nH]1
InChIInChI=1S/C20H15N3O2S/c24-18-10-14(15-8-4-5-9-16(15)21-18)12-26-20-22-17(11-19(25)23-20)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,22,23,25)
InChIKeyNZEWLHCMQKGULB-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.57
Rot. Bonds4

About 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one

4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 135770818) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
PubChem CID135770818
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2cc(=O)[nH]c3ccccc23)[nH]1
InChIInChI=1S/C20H15N3O2S/c24-18-10-14(15-8-4-5-9-16(15)21-18)12-26-20-22-17(11-19(25)23-20)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,22,23,25)
InChIKeyNZEWLHCMQKGULB-UHFFFAOYSA-N
XLogP3.57
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one (CID 135770818) is 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one is O=c1cc(-c2ccccc2)nc(SCc2cc(=O)[nH]c3ccccc23)[nH]1.
What is the InChIKey of 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is NZEWLHCMQKGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-18-10-14(15-8-4-5-9-16(15)21-18)12-26-20-22-17(11-19(25)23-20)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,22,23,25).
What are the key properties of 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one?
4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 361.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 135770818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).