acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol

C28H25ClFN3O6S — CID 90971753

IUPACacetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol
SMILESCC(=O)O.OCC(CO)Oc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C26H21ClFN3O4S.C2H4O2/c27-21-9-17(4-7-22(21)34-13-15-2-1-3-16(28)8-15)31-25-24-20-6-5-18(35-19(11-32)12-33)10-23(20)36-26(24)30-14-29-25;1-2(3)4/h1-10,14,19,32-33H,11-13H2,(H,29,30,31);1H3,(H,3,4)
InChIKeyGENUBFWAFSLBDR-UHFFFAOYSA-N
MW586.04 g/mol
LogP5.78
Rot. Bonds9

About acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol

acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol (PubChem CID 90971753) has the molecular formula C28H25ClFN3O6S and a molecular weight of 586.04 g/mol. Its IUPAC name is acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol
PubChem CID90971753
Molecular FormulaC28H25ClFN3O6S
Molecular Weight586.04 g/mol
Exact Mass585.11
IUPAC Nameacetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol
SMILESCC(=O)O.OCC(CO)Oc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C26H21ClFN3O4S.C2H4O2/c27-21-9-17(4-7-22(21)34-13-15-2-1-3-16(28)8-15)31-25-24-20-6-5-18(35-19(11-32)12-33)10-23(20)36-26(24)30-14-29-25;1-2(3)4/h1-10,14,19,32-33H,11-13H2,(H,29,30,31);1H3,(H,3,4)
InChIKeyGENUBFWAFSLBDR-UHFFFAOYSA-N
XLogP5.78
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.04
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol with MolForge

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Related Compounds

[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
CID 67358026
2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid
CID 123576931
2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
CID 59380407
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 59380440
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380438
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380476
(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol
CID 59380404
N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
CID 23159071
1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one
CID 163604704
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide
CID 58346508
N-[2-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl-methylamino]ethyl]acetamide
CID 11556137

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol?
The IUPAC name of acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol (CID 90971753) is acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol.
What is the SMILES notation for acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol?
The canonical SMILES for acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol is CC(=O)O.OCC(CO)Oc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.
What is the InChIKey of acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol?
The InChIKey is GENUBFWAFSLBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4S.C2H4O2/c27-21-9-17(4-7-22(21)34-13-15-2-1-3-16(28)8-15)31-25-24-20-6-5-18(35-19(11-32)12-33)10-23(20)36-26(24)30-14-29-25;1-2(3)4/h1-10,14,19,32-33H,11-13H2,(H,29,30,31);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol?
acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol has a molecular weight of 586.04 g/mol, XLogP of 5.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol is sourced from PubChem (CID 90971753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).