(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid

C37H24Br2O3S2 — CID 70197688

IUPAC(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(-c3ccccc3)c3sc4cccc(S)c4c23)cc1Br
InChIInChI=1S/C37H24Br2O3S2/c38-26-19-23(20-27(39)35(26)42-28(37(40)41)18-21-10-3-1-4-11-21)31-24-14-7-8-15-25(24)32(22-12-5-2-6-13-22)36-34(31)33-29(43)16-9-17-30(33)44-36/h1-17,19-20,28,43H,18H2,(H,40,41)/t28-/m1/s1
InChIKeyCMDRIOMSUDOZBZ-MUUNZHRXSA-N
MW740.54 g/mol
LogP11.43
Rot. Bonds7

About (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid

(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid (PubChem CID 70197688) has the molecular formula C37H24Br2O3S2 and a molecular weight of 740.54 g/mol. Its IUPAC name is (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
PubChem CID70197688
Molecular FormulaC37H24Br2O3S2
Molecular Weight740.54 g/mol
Exact Mass737.95
IUPAC Name(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(-c3ccccc3)c3sc4cccc(S)c4c23)cc1Br
InChIInChI=1S/C37H24Br2O3S2/c38-26-19-23(20-27(39)35(26)42-28(37(40)41)18-21-10-3-1-4-11-21)31-24-14-7-8-15-25(24)32(22-12-5-2-6-13-22)36-34(31)33-29(43)16-9-17-30(33)44-36/h1-17,19-20,28,43H,18H2,(H,40,41)/t28-/m1/s1
InChIKeyCMDRIOMSUDOZBZ-MUUNZHRXSA-N
XLogP11.43
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.54
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid (CID 70197688) is (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(-c3ccccc3)c3sc4cccc(S)c4c23)cc1Br.
What is the InChIKey of (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid?
The InChIKey is CMDRIOMSUDOZBZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H24Br2O3S2/c38-26-19-23(20-27(39)35(26)42-28(37(40)41)18-21-10-3-1-4-11-21)31-24-14-7-8-15-25(24)32(22-12-5-2-6-13-22)36-34(31)33-29(43)16-9-17-30(33)44-36/h1-17,19-20,28,43H,18H2,(H,40,41)/t28-/m1/s1.
What are the key properties of (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid?
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid has a molecular weight of 740.54 g/mol, XLogP of 11.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 70197688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).