ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate

C37H37NO6S3 — CID 10122718

IUPACethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccc(SC(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C37H37NO6S3/c1-6-44-36(39)27-12-16-31(17-13-27)45-34(26-14-18-32(19-15-26)46(4,40)41)22-25-9-7-10-28(21-25)33-24-30(37(2,3)47(5,42)43)23-29-11-8-20-38-35(29)33/h7-21,23-24,34H,6,22H2,1-5H3
InChIKeyFDMWVWIIZUXCOL-UHFFFAOYSA-N
MW687.91 g/mol
LogP7.84
Rot. Bonds11

About ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate

ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate (PubChem CID 10122718) has the molecular formula C37H37NO6S3 and a molecular weight of 687.91 g/mol. Its IUPAC name is ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate
PubChem CID10122718
Molecular FormulaC37H37NO6S3
Molecular Weight687.91 g/mol
Exact Mass687.18
IUPAC Nameethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccc(SC(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C37H37NO6S3/c1-6-44-36(39)27-12-16-31(17-13-27)45-34(26-14-18-32(19-15-26)46(4,40)41)22-25-9-7-10-28(21-25)33-24-30(37(2,3)47(5,42)43)23-29-11-8-20-38-35(29)33/h7-21,23-24,34H,6,22H2,1-5H3
InChIKeyFDMWVWIIZUXCOL-UHFFFAOYSA-N
XLogP7.84
TPSA107.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate 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 ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate?
The IUPAC name of ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate (CID 10122718) is ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate?
The canonical SMILES for ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate is CCOC(=O)c1ccc(SC(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate?
The InChIKey is FDMWVWIIZUXCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO6S3/c1-6-44-36(39)27-12-16-31(17-13-27)45-34(26-14-18-32(19-15-26)46(4,40)41)22-25-9-7-10-28(21-25)33-24-30(37(2,3)47(5,42)43)23-29-11-8-20-38-35(29)33/h7-21,23-24,34H,6,22H2,1-5H3.
What are the key properties of ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate?
ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate has a molecular weight of 687.91 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfanylbenzoate is sourced from PubChem (CID 10122718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).