4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C14H14N4O2S3 — CID 2663022

IUPAC4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCCSc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C14H14N4O2S3/c1-2-21-13-16-17-14(23-13)22-8-12(20)18-7-11(19)15-9-5-3-4-6-10(9)18/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyUBLAOVINHNFWEG-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.73
Rot. Bonds5

About 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2663022) has the molecular formula C14H14N4O2S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2663022
Molecular FormulaC14H14N4O2S3
Molecular Weight366.49 g/mol
Exact Mass366.03
IUPAC Name4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCCSc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIInChI=1S/C14H14N4O2S3/c1-2-21-13-16-17-14(23-13)22-8-12(20)18-7-11(19)15-9-5-3-4-6-10(9)18/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyUBLAOVINHNFWEG-UHFFFAOYSA-N
XLogP2.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2663022) is 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is CCSc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1.
What is the InChIKey of 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is UBLAOVINHNFWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S3/c1-2-21-13-16-17-14(23-13)22-8-12(20)18-7-11(19)15-9-5-3-4-6-10(9)18/h3-6H,2,7-8H2,1H3,(H,15,19).
What are the key properties of 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 366.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2663022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).