[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate

C28H20ClF4N3O5S — CID 67358026

IUPAC[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(CO)Oc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)C(F)(F)F
InChIInChI=1S/C28H20ClF4N3O5S/c29-21-9-17(4-7-22(21)39-12-15-2-1-3-16(30)8-15)36-25-24-20-6-5-18(10-23(20)42-26(24)35-14-34-25)41-19(11-37)13-40-27(38)28(31,32)33/h1-10,14,19,37H,11-13H2,(H,34,35,36)
InChIKeyHFEHQPWCGXCMTA-UHFFFAOYSA-N
MW622.00 g/mol
LogP6.80
Rot. Bonds10

About [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate

[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate (PubChem CID 67358026) has the molecular formula C28H20ClF4N3O5S and a molecular weight of 622.00 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
PubChem CID67358026
Molecular FormulaC28H20ClF4N3O5S
Molecular Weight622.00 g/mol
Exact Mass621.07
IUPAC Name[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(CO)Oc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)C(F)(F)F
InChIInChI=1S/C28H20ClF4N3O5S/c29-21-9-17(4-7-22(21)39-12-15-2-1-3-16(30)8-15)36-25-24-20-6-5-18(10-23(20)42-26(24)35-14-34-25)41-19(11-37)13-40-27(38)28(31,32)33/h1-10,14,19,37H,11-13H2,(H,34,35,36)
InChIKeyHFEHQPWCGXCMTA-UHFFFAOYSA-N
XLogP6.80
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.00
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

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
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
[(2R)-1-[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]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate
CID 67312919
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
[(2R)-1-[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),2,5,10,12,14-hexaen-4-yl]-3-(ethylamino)propan-2-yl] 2,2,2-trifluoroacetate
CID 67312802
2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid
CID 67359372
(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol
CID 59380404
(2R)-1-[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]-3-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
CID 67313423

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate is O=C(OCC(CO)Oc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)C(F)(F)F.
What is the InChIKey of [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is HFEHQPWCGXCMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N3O5S/c29-21-9-17(4-7-22(21)39-12-15-2-1-3-16(30)8-15)36-25-24-20-6-5-18(10-23(20)42-26(24)35-14-34-25)41-19(11-37)13-40-27(38)28(31,32)33/h1-10,14,19,37H,11-13H2,(H,34,35,36).
What are the key properties of [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate?
[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 622.00 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67358026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).