4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C24H21N5O3S — CID 41142934

IUPAC4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C24H21N5O3S/c1-16(23(31)28-15-21(30)25-19-11-5-6-12-20(19)28)33-24-27-26-22(17-8-3-2-4-9-17)29(24)14-18-10-7-13-32-18/h2-13,16H,14-15H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyRGRZGUAXFXGGLB-INIZCTEOSA-N
MW459.53 g/mol
LogP4.05
Rot. Bonds6

About 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 41142934) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID41142934
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C24H21N5O3S/c1-16(23(31)28-15-21(30)25-19-11-5-6-12-20(19)28)33-24-27-26-22(17-8-3-2-4-9-17)29(24)14-18-10-7-13-32-18/h2-13,16H,14-15H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyRGRZGUAXFXGGLB-INIZCTEOSA-N
XLogP4.05
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2482548
4-[(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8547152
4-[(2R)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41142947
1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55420142
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
4-[(2S)-2-(2-methylfuran-3-yl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 124615475
4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 112797656
(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2531863
4-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2464731
4-[(2R)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8738821
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24579145
4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 40988553

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 41142934) is 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is RGRZGUAXFXGGLB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16(23(31)28-15-21(30)25-19-11-5-6-12-20(19)28)33-24-27-26-22(17-8-3-2-4-9-17)29(24)14-18-10-7-13-32-18/h2-13,16H,14-15H2,1H3,(H,25,30)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 459.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 41142934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).