2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid

C27H21NO6S — CID 59752265

IUPAC2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C27H21NO6S/c29-20-14-23(28-10-12-32-13-11-28)34-26-16(5-3-6-18(20)26)17-8-9-21(33-15-24(30)31)25-19-4-1-2-7-22(19)35-27(17)25/h1-9,14H,10-13,15H2,(H,30,31)
InChIKeyCWQALKKQYLRZOB-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.13
Rot. Bonds5

About 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid

2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid (PubChem CID 59752265) has the molecular formula C27H21NO6S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid
PubChem CID59752265
Molecular FormulaC27H21NO6S
Molecular Weight487.53 g/mol
Exact Mass487.11
IUPAC Name2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C27H21NO6S/c29-20-14-23(28-10-12-32-13-11-28)34-26-16(5-3-6-18(20)26)17-8-9-21(33-15-24(30)31)25-19-4-1-2-7-22(19)35-27(17)25/h1-9,14H,10-13,15H2,(H,30,31)
InChIKeyCWQALKKQYLRZOB-UHFFFAOYSA-N
XLogP5.13
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
CID 25169995
2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 59752259
4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophene-1-diazonium
CID 58285123
2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 71817380
8-(9-hydroxydibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CID 54757264
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71819013
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide
CID 71819014
3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818726
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818872
methyl 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)-2-phenylphenoxy]acetate
CID 58757664
[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 87563600
2-morpholin-4-yl-8-phenylchromen-4-one
CID 3973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid (CID 59752265) is 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid is O=C(O)COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid?
The InChIKey is CWQALKKQYLRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6S/c29-20-14-23(28-10-12-32-13-11-28)34-26-16(5-3-6-18(20)26)17-8-9-21(33-15-24(30)31)25-19-4-1-2-7-22(19)35-27(17)25/h1-9,14H,10-13,15H2,(H,30,31).
What are the key properties of 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid?
2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid has a molecular weight of 487.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid is sourced from PubChem (CID 59752265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).