methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate

C26H19N3O3S — CID 27714338

IUPACmethyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(CSc2nnc(-c3ccccc3)o2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H19N3O3S/c1-31-25(30)23-21(16-33-26-29-28-24(32-26)18-12-6-3-7-13-18)27-20-15-9-8-14-19(20)22(23)17-10-4-2-5-11-17/h2-15H,16H2,1H3
InChIKeyHXTTZIDIPIKAEJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.03
Rot. Bonds6

About methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate

methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 27714338) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID27714338
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Namemethyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(CSc2nnc(-c3ccccc3)o2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H19N3O3S/c1-31-25(30)23-21(16-33-26-29-28-24(32-26)18-12-6-3-7-13-18)27-20-15-9-8-14-19(20)22(23)17-10-4-2-5-11-17/h2-15H,16H2,1H3
InChIKeyHXTTZIDIPIKAEJ-UHFFFAOYSA-N
XLogP6.03
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate with MolForge

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Related Compounds

3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 18293252
3-[(3-methoxycarbonyl-4-phenylquinolin-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16610996
methyl 2-[(4-oxoquinazolin-3-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18198896
methyl 2-[(6-methylpyridine-3-carbonyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 46538622
methyl 2-[[(2R)-2-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 26623752
methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18279349
methyl 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]-4-phenylquinoline-3-carboxylate
CID 8910715
methyl 2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-phenylquinoline-3-carboxylate
CID 112799764
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
methyl 2-[[(3S)-3-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 8545211
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 55493975

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 27714338) is methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is COC(=O)c1c(CSc2nnc(-c3ccccc3)o2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is HXTTZIDIPIKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-31-25(30)23-21(16-33-26-29-28-24(32-26)18-12-6-3-7-13-18)27-20-15-9-8-14-19(20)22(23)17-10-4-2-5-11-17/h2-15H,16H2,1H3.
What are the key properties of methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 27714338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).