methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate

C37H33BrO3S — CID 57172392

IUPACmethyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate
SMILESCOC(=O)C(c1sc2c(Br)c3ccccc3c(-c3cc(C)c(OC)c(C)c3)c2c1C)c1c(C)c(C)cc2ccccc12
InChIInChI=1S/C37H33BrO3S/c1-19-16-24-12-8-9-13-26(24)29(22(19)4)32(37(39)41-7)35-23(5)30-31(25-17-20(2)34(40-6)21(3)18-25)27-14-10-11-15-28(27)33(38)36(30)42-35/h8-18,32H,1-7H3
InChIKeyJFWJFGZTURRMEO-UHFFFAOYSA-N
MW637.64 g/mol
LogP10.49
Rot. Bonds5

About methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate

methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate (PubChem CID 57172392) has the molecular formula C37H33BrO3S and a molecular weight of 637.64 g/mol. Its IUPAC name is methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate
PubChem CID57172392
Molecular FormulaC37H33BrO3S
Molecular Weight637.64 g/mol
Exact Mass636.13
IUPAC Namemethyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate
SMILESCOC(=O)C(c1sc2c(Br)c3ccccc3c(-c3cc(C)c(OC)c(C)c3)c2c1C)c1c(C)c(C)cc2ccccc12
InChIInChI=1S/C37H33BrO3S/c1-19-16-24-12-8-9-13-26(24)29(22(19)4)32(37(39)41-7)35-23(5)30-31(25-17-20(2)34(40-6)21(3)18-25)27-14-10-11-15-28(27)33(38)36(30)42-35/h8-18,32H,1-7H3
InChIKeyJFWJFGZTURRMEO-UHFFFAOYSA-N
XLogP10.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate?
The IUPAC name of methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate (CID 57172392) is methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate.
What is the SMILES notation for methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate?
The canonical SMILES for methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate is COC(=O)C(c1sc2c(Br)c3ccccc3c(-c3cc(C)c(OC)c(C)c3)c2c1C)c1c(C)c(C)cc2ccccc12.
What is the InChIKey of methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate?
The InChIKey is JFWJFGZTURRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BrO3S/c1-19-16-24-12-8-9-13-26(24)29(22(19)4)32(37(39)41-7)35-23(5)30-31(25-17-20(2)34(40-6)21(3)18-25)27-14-10-11-15-28(27)33(38)36(30)42-35/h8-18,32H,1-7H3.
What are the key properties of methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate?
methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate has a molecular weight of 637.64 g/mol, XLogP of 10.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-bromo-4-(4-methoxy-3,5-dimethylphenyl)-3-methylbenzo[f][1]benzothiol-2-yl]-2-(2,3-dimethylnaphthalen-1-yl)acetate is sourced from PubChem (CID 57172392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).