2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid

C33H30Br3NO3S — CID 57197188

IUPAC2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
SMILESCCN(CC)Cc1sc2c(Br)c3ccccc3c(-c3cc(Br)c(OC(Cc4ccccc4)C(=O)O)c(Br)c3)c2c1C
InChIInChI=1S/C33H30Br3NO3S/c1-4-37(5-2)18-27-19(3)28-29(22-13-9-10-14-23(22)30(36)32(28)41-27)21-16-24(34)31(25(35)17-21)40-26(33(38)39)15-20-11-7-6-8-12-20/h6-14,16-17,26H,4-5,15,18H2,1-3H3,(H,38,39)
InChIKeyFNEMACCUMJTTBP-UHFFFAOYSA-N
MW760.39 g/mol
LogP10.23
Rot. Bonds10

About 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid

2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid (PubChem CID 57197188) has the molecular formula C33H30Br3NO3S and a molecular weight of 760.39 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
PubChem CID57197188
Molecular FormulaC33H30Br3NO3S
Molecular Weight760.39 g/mol
Exact Mass756.95
IUPAC Name2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
SMILESCCN(CC)Cc1sc2c(Br)c3ccccc3c(-c3cc(Br)c(OC(Cc4ccccc4)C(=O)O)c(Br)c3)c2c1C
InChIInChI=1S/C33H30Br3NO3S/c1-4-37(5-2)18-27-19(3)28-29(22-13-9-10-14-23(22)30(36)32(28)41-27)21-16-24(34)31(25(35)17-21)40-26(33(38)39)15-20-11-7-6-8-12-20/h6-14,16-17,26H,4-5,15,18H2,1-3H3,(H,38,39)
InChIKeyFNEMACCUMJTTBP-UHFFFAOYSA-N
XLogP10.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.39
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
CID 22665457
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
CID 10305790
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
CID 54345881
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
CID 142647896
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
CID 70158528
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 15870495
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
CID 10142878

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid (CID 57197188) is 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid is CCN(CC)Cc1sc2c(Br)c3ccccc3c(-c3cc(Br)c(OC(Cc4ccccc4)C(=O)O)c(Br)c3)c2c1C.
What is the InChIKey of 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is FNEMACCUMJTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Br3NO3S/c1-4-37(5-2)18-27-19(3)28-29(22-13-9-10-14-23(22)30(36)32(28)41-27)21-16-24(34)31(25(35)17-21)40-26(33(38)39)15-20-11-7-6-8-12-20/h6-14,16-17,26H,4-5,15,18H2,1-3H3,(H,38,39).
What are the key properties of 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid?
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 760.39 g/mol, XLogP of 10.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 57197188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).