3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one

C22H23N5O3S — CID 24619396

IUPAC3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
SMILESCc1ccc(/C=C/c2nc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)n[nH]2)o1
InChIInChI=1S/C22H23N5O3S/c1-13-9-10-15(30-13)11-12-18-24-21(26-25-18)31-14(2)19(28)27-17-8-6-5-7-16(17)23-20(29)22(27,3)4/h5-12,14H,1-4H3,(H,23,29)(H,24,25,26)/b12-11+
InChIKeyXUVKWVYQPFPWIG-VAWYXSNFSA-N
MW437.53 g/mol
LogP4.12
Rot. Bonds5

About 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one (PubChem CID 24619396) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
PubChem CID24619396
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
SMILESCc1ccc(/C=C/c2nc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)n[nH]2)o1
InChIInChI=1S/C22H23N5O3S/c1-13-9-10-15(30-13)11-12-18-24-21(26-25-18)31-14(2)19(28)27-17-8-6-5-7-16(17)23-20(29)22(27,3)4/h5-12,14H,1-4H3,(H,23,29)(H,24,25,26)/b12-11+
InChIKeyXUVKWVYQPFPWIG-VAWYXSNFSA-N
XLogP4.12
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

3,3-dimethyl-4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8738947
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 18145518
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
N-(furan-2-ylmethyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145488
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole
CID 24619358
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
4-[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24579146
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
2-[1-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 18145501

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one (CID 24619396) is 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one is Cc1ccc(/C=C/c2nc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)n[nH]2)o1.
What is the InChIKey of 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
The InChIKey is XUVKWVYQPFPWIG-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-9-10-15(30-13)11-12-18-24-21(26-25-18)31-14(2)19(28)27-17-8-6-5-7-16(17)23-20(29)22(27,3)4/h5-12,14H,1-4H3,(H,23,29)(H,24,25,26)/b12-11+.
What are the key properties of 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one has a molecular weight of 437.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 24619396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).