4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C18H18ClN3O2S — CID 24601973

IUPAC4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(Sc1ncccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H18ClN3O2S/c1-11(25-15-12(19)7-6-10-20-15)16(23)22-14-9-5-4-8-13(14)21-17(24)18(22,2)3/h4-11H,1-3H3,(H,21,24)
InChIKeyVJGPSLVCMLVITQ-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.98
Rot. Bonds3

About 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 24601973) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID24601973
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(Sc1ncccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H18ClN3O2S/c1-11(25-15-12(19)7-6-10-20-15)16(23)22-14-9-5-4-8-13(14)21-17(24)18(22,2)3/h4-11H,1-3H3,(H,21,24)
InChIKeyVJGPSLVCMLVITQ-UHFFFAOYSA-N
XLogP3.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.98
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-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 24601973) is 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC(Sc1ncccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is VJGPSLVCMLVITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-11(25-15-12(19)7-6-10-20-15)16(23)22-14-9-5-4-8-13(14)21-17(24)18(22,2)3/h4-11H,1-3H3,(H,21,24).
What are the key properties of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 375.88 g/mol, XLogP of 3.98, 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-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 24601973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).