5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol

C33H22INO3S — CID 138977807

IUPAC5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol
SMILESO=S(=O)(/C(=C(/I)c1c(-c2ccccc2)ccc2ccccc12)c1c(O)ccc2ncccc12)c1ccccc1
InChIInChI=1S/C33H22INO3S/c34-32(30-25-15-8-7-12-23(25)17-18-26(30)22-10-3-1-4-11-22)33(39(37,38)24-13-5-2-6-14-24)31-27-16-9-21-35-28(27)19-20-29(31)36/h1-21,36H/b33-32+
InChIKeyPNUJGNPGHFRJBO-ULIFNZDWSA-N
MW639.51 g/mol
LogP8.50
Rot. Bonds5

About 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol

5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol (PubChem CID 138977807) has the molecular formula C33H22INO3S and a molecular weight of 639.51 g/mol. Its IUPAC name is 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol.

Molecular Properties

Compound Name5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol
PubChem CID138977807
Molecular FormulaC33H22INO3S
Molecular Weight639.51 g/mol
Exact Mass639.04
IUPAC Name5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol
SMILESO=S(=O)(/C(=C(/I)c1c(-c2ccccc2)ccc2ccccc12)c1c(O)ccc2ncccc12)c1ccccc1
InChIInChI=1S/C33H22INO3S/c34-32(30-25-15-8-7-12-23(25)17-18-26(30)22-10-3-1-4-11-22)33(39(37,38)24-13-5-2-6-14-24)31-27-16-9-21-35-28(27)19-20-29(31)36/h1-21,36H/b33-32+
InChIKeyPNUJGNPGHFRJBO-ULIFNZDWSA-N
XLogP8.50
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol?
The IUPAC name of 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol (CID 138977807) is 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol.
What is the SMILES notation for 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol?
The canonical SMILES for 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol is O=S(=O)(/C(=C(/I)c1c(-c2ccccc2)ccc2ccccc12)c1c(O)ccc2ncccc12)c1ccccc1.
What is the InChIKey of 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol?
The InChIKey is PNUJGNPGHFRJBO-ULIFNZDWSA-N. The full InChI is InChI=1S/C33H22INO3S/c34-32(30-25-15-8-7-12-23(25)17-18-26(30)22-10-3-1-4-11-22)33(39(37,38)24-13-5-2-6-14-24)31-27-16-9-21-35-28(27)19-20-29(31)36/h1-21,36H/b33-32+.
What are the key properties of 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol?
5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol has a molecular weight of 639.51 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(benzenesulfonyl)-2-iodo-2-(2-phenylnaphthalen-1-yl)ethenyl]quinolin-6-ol is sourced from PubChem (CID 138977807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).