2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione

C37H28N4O3S — CID 46085307

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CSc3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3CC3CCCO3)ccc21
InChIInChI=1S/C37H28N4O3S/c42-34-27-13-4-5-14-28(27)35(43)30-19-23(16-17-29(30)34)22-45-37-40-39-36(41(37)21-25-11-8-18-44-25)31-20-33(24-9-2-1-3-10-24)38-32-15-7-6-12-26(31)32/h1-7,9-10,12-17,19-20,25H,8,11,18,21-22H2
InChIKeyWYUIGQMYYNEAJP-UHFFFAOYSA-N
MW608.72 g/mol
LogP7.41
Rot. Bonds7

About 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione

2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione (PubChem CID 46085307) has the molecular formula C37H28N4O3S and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
PubChem CID46085307
Molecular FormulaC37H28N4O3S
Molecular Weight608.72 g/mol
Exact Mass608.19
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(CSc3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3CC3CCCO3)ccc21
InChIInChI=1S/C37H28N4O3S/c42-34-27-13-4-5-14-28(27)35(43)30-19-23(16-17-29(30)34)22-45-37-40-39-36(41(37)21-25-11-8-18-44-25)31-20-33(24-9-2-1-3-10-24)38-32-15-7-6-12-26(31)32/h1-7,9-10,12-17,19-20,25H,8,11,18,21-22H2
InChIKeyWYUIGQMYYNEAJP-UHFFFAOYSA-N
XLogP7.41
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089700
4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 98166869
4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089654
4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089681
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085135
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione (CID 46085307) is 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(CSc3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3CC3CCCO3)ccc21.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione?
The InChIKey is WYUIGQMYYNEAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O3S/c42-34-27-13-4-5-14-28(27)35(43)30-19-23(16-17-29(30)34)22-45-37-40-39-36(41(37)21-25-11-8-18-44-25)31-20-33(24-9-2-1-3-10-24)38-32-15-7-6-12-26(31)32/h1-7,9-10,12-17,19-20,25H,8,11,18,21-22H2.
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione?
2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione has a molecular weight of 608.72 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione is sourced from PubChem (CID 46085307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).