methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate

C37H36N2O5S2 — CID 68888203

IUPACmethyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(c2ccc(SC)cc2)C(C)c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C37H36N2O5S2/c1-24(39(31-16-18-32(45-5)19-17-31)35(40)25-12-14-26(15-13-25)36(41)44-4)27-9-7-10-28(21-27)33-23-30(37(2,3)46(6,42)43)22-29-11-8-20-38-34(29)33/h7-24H,1-6H3
InChIKeyVXXNYSHZNZYQLL-UHFFFAOYSA-N
MW652.84 g/mol
LogP8.10
Rot. Bonds9

About methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate

methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate (PubChem CID 68888203) has the molecular formula C37H36N2O5S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate
PubChem CID68888203
Molecular FormulaC37H36N2O5S2
Molecular Weight652.84 g/mol
Exact Mass652.21
IUPAC Namemethyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(c2ccc(SC)cc2)C(C)c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C37H36N2O5S2/c1-24(39(31-16-18-32(45-5)19-17-31)35(40)25-12-14-26(15-13-25)36(41)44-4)27-9-7-10-28(21-27)33-23-30(37(2,3)46(6,42)43)22-29-11-8-20-38-34(29)33/h7-24H,1-6H3
InChIKeyVXXNYSHZNZYQLL-UHFFFAOYSA-N
XLogP8.10
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate (CID 68888203) is methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(c2ccc(SC)cc2)C(C)c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1.
What is the InChIKey of methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate?
The InChIKey is VXXNYSHZNZYQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O5S2/c1-24(39(31-16-18-32(45-5)19-17-31)35(40)25-12-14-26(15-13-25)36(41)44-4)27-9-7-10-28(21-27)33-23-30(37(2,3)46(6,42)43)22-29-11-8-20-38-34(29)33/h7-24H,1-6H3.
What are the key properties of methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate?
methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate has a molecular weight of 652.84 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylsulfanylphenyl)-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]carbamoyl]benzoate is sourced from PubChem (CID 68888203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).