2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline

C29H23NOS — CID 2411168

IUPAC2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline
SMILESCOc1ccc2c(-c3ccccc3)cc(SC(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C29H23NOS/c1-31-24-17-18-25-26(21-11-5-2-6-12-21)20-28(30-27(25)19-24)32-29(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20,29H,1H3
InChIKeyKSPBKSFJBYXCLI-UHFFFAOYSA-N
MW433.58 g/mol
LogP7.79
Rot. Bonds6

About 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline

2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline (PubChem CID 2411168) has the molecular formula C29H23NOS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline.

Molecular Properties

Compound Name2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline
PubChem CID2411168
Molecular FormulaC29H23NOS
Molecular Weight433.58 g/mol
Exact Mass433.15
IUPAC Name2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline
SMILESCOc1ccc2c(-c3ccccc3)cc(SC(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C29H23NOS/c1-31-24-17-18-25-26(21-11-5-2-6-12-21)20-28(30-27(25)19-24)32-29(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20,29H,1H3
InChIKeyKSPBKSFJBYXCLI-UHFFFAOYSA-N
XLogP7.79
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline?
The IUPAC name of 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline (CID 2411168) is 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline.
What is the SMILES notation for 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline?
The canonical SMILES for 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline is COc1ccc2c(-c3ccccc3)cc(SC(c3ccccc3)c3ccccc3)nc2c1.
What is the InChIKey of 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline?
The InChIKey is KSPBKSFJBYXCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NOS/c1-31-24-17-18-25-26(21-11-5-2-6-12-21)20-28(30-27(25)19-24)32-29(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20,29H,1H3.
What are the key properties of 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline?
2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline has a molecular weight of 433.58 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanyl-7-methoxy-4-phenylquinoline is sourced from PubChem (CID 2411168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).