4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C16H11ClF3N3O2S — CID 3663657

IUPAC4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c2ccccc2N1
InChIInChI=1S/C16H11ClF3N3O2S/c17-10-5-9(16(18,19)20)6-21-15(10)26-8-14(25)23-7-13(24)22-11-3-1-2-4-12(11)23/h1-6H,7-8H2,(H,22,24)
InChIKeyDGKXEMLYYBTTPQ-UHFFFAOYSA-N
MW401.80 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 3663657) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID3663657
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c2ccccc2N1
InChIInChI=1S/C16H11ClF3N3O2S/c17-10-5-9(16(18,19)20)6-21-15(10)26-8-14(25)23-7-13(24)22-11-3-1-2-4-12(11)23/h1-6H,7-8H2,(H,22,24)
InChIKeyDGKXEMLYYBTTPQ-UHFFFAOYSA-N
XLogP3.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 3663657) is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c2ccccc2N1.
What is the InChIKey of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is DGKXEMLYYBTTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c17-10-5-9(16(18,19)20)6-21-15(10)26-8-14(25)23-7-13(24)22-11-3-1-2-4-12(11)23/h1-6H,7-8H2,(H,22,24).
What are the key properties of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 401.80 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 3663657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).