2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid

C27H20O6S — CID 18687823

IUPAC2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid
SMILESCOC(=O)COc1ccc(-c2cccc3sc4cc5cc(OCC(=O)O)ccc5cc4c23)cc1
InChIInChI=1S/C27H20O6S/c1-31-26(30)15-33-19-8-5-16(6-9-19)21-3-2-4-23-27(21)22-12-17-7-10-20(32-14-25(28)29)11-18(17)13-24(22)34-23/h2-13H,14-15H2,1H3,(H,28,29)
InChIKeyAAYDHHIBRLANBM-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.89
Rot. Bonds7

About 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid

2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid (PubChem CID 18687823) has the molecular formula C27H20O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid
PubChem CID18687823
Molecular FormulaC27H20O6S
Molecular Weight472.52 g/mol
Exact Mass472.10
IUPAC Name2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid
SMILESCOC(=O)COc1ccc(-c2cccc3sc4cc5cc(OCC(=O)O)ccc5cc4c23)cc1
InChIInChI=1S/C27H20O6S/c1-31-26(30)15-33-19-8-5-16(6-9-19)21-3-2-4-23-27(21)22-12-17-7-10-20(32-14-25(28)29)11-18(17)13-24(22)34-23/h2-13H,14-15H2,1H3,(H,28,29)
InChIKeyAAYDHHIBRLANBM-UHFFFAOYSA-N
XLogP5.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid
CID 18687828
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
2-[4-(2-hydroxyphenyl)phenoxy]acetic acid
CID 10776663
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
CID 171830964
(4-dibenzothiophen-1-ylphenyl) prop-2-enoate
CID 160873659
3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline
CID 154600565
2-(7-chloronaphthalen-2-yl)oxyacetic acid
CID 154365176
[4-[4-(2-methoxy-2-oxoethoxy)phenyl]phenyl]azanium chloride
CID 68860648
2-(2-naphthalen-2-ylphenoxy)acetic acid
CID 139923485
N'-(2-naphthalen-2-yloxyacetyl)-2-(4-phenylphenoxy)acetohydrazide
CID 4512962

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid (CID 18687823) is 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid is COC(=O)COc1ccc(-c2cccc3sc4cc5cc(OCC(=O)O)ccc5cc4c23)cc1.
What is the InChIKey of 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid?
The InChIKey is AAYDHHIBRLANBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O6S/c1-31-26(30)15-33-19-8-5-16(6-9-19)21-3-2-4-23-27(21)22-12-17-7-10-20(32-14-25(28)29)11-18(17)13-24(22)34-23/h2-13H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid?
2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid has a molecular weight of 472.52 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methoxy-2-oxoethoxy)phenyl]naphtho[3,2-b][1]benzothiol-8-yl]oxyacetic acid is sourced from PubChem (CID 18687823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).