2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid

C26H18O6S — CID 18687828

IUPAC2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3ccccc3cc3sc4cc(OCC(=O)O)ccc4c23)cc1
InChIInChI=1S/C26H18O6S/c27-23(28)13-31-17-7-5-15(6-8-17)25-19-4-2-1-3-16(19)11-22-26(25)20-10-9-18(12-21(20)33-22)32-14-24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)
InChIKeyLDXAVVUGRPJKQQ-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.80
Rot. Bonds7

About 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid

2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid (PubChem CID 18687828) has the molecular formula C26H18O6S and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid
PubChem CID18687828
Molecular FormulaC26H18O6S
Molecular Weight458.49 g/mol
Exact Mass458.08
IUPAC Name2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3ccccc3cc3sc4cc(OCC(=O)O)ccc4c23)cc1
InChIInChI=1S/C26H18O6S/c27-23(28)13-31-17-7-5-15(6-8-17)25-19-4-2-1-3-16(19)11-22-26(25)20-10-9-18(12-21(20)33-22)32-14-24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)
InChIKeyLDXAVVUGRPJKQQ-UHFFFAOYSA-N
XLogP5.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid (CID 18687828) is 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2c3ccccc3cc3sc4cc(OCC(=O)O)ccc4c23)cc1.
What is the InChIKey of 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid?
The InChIKey is LDXAVVUGRPJKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6S/c27-23(28)13-31-17-7-5-15(6-8-17)25-19-4-2-1-3-16(19)11-22-26(25)20-10-9-18(12-21(20)33-22)32-14-24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid?
2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid has a molecular weight of 458.49 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid is sourced from PubChem (CID 18687828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).