4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one

C23H15ClFN3O2S — CID 67358831

IUPAC4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one
SMILESO=c1ccc2c(c1)sc1c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nc[nH]c12
InChIInChI=1S/C23H15ClFN3O2S/c24-18-9-15(4-7-19(18)30-11-13-2-1-3-14(25)8-13)28-23-22-21(26-12-27-23)17-6-5-16(29)10-20(17)31-22/h1-10,12,28H,11H2,(H,26,27)
InChIKeyBBDXHPRBGLXDEC-UHFFFAOYSA-N
MW451.91 g/mol
LogP6.25
Rot. Bonds5

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one (PubChem CID 67358831) has the molecular formula C23H15ClFN3O2S and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one
PubChem CID67358831
Molecular FormulaC23H15ClFN3O2S
Molecular Weight451.91 g/mol
Exact Mass451.06
IUPAC Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one
SMILESO=c1ccc2c(c1)sc1c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nc[nH]c12
InChIInChI=1S/C23H15ClFN3O2S/c24-18-9-15(4-7-19(18)30-11-13-2-1-3-14(25)8-13)28-23-22-21(26-12-27-23)17-6-5-16(29)10-20(17)31-22/h1-10,12,28H,11H2,(H,26,27)
InChIKeyBBDXHPRBGLXDEC-UHFFFAOYSA-N
XLogP6.25
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride
CID 56604054
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]quinazolin-6-yl]acetic acid
CID 141203089
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine
CID 118364938
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
CID 59380407
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine
CID 141281338
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127035270
[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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one?
The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one (CID 67358831) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one.
What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one?
The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one is O=c1ccc2c(c1)sc1c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nc[nH]c12.
What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one?
The InChIKey is BBDXHPRBGLXDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O2S/c24-18-9-15(4-7-19(18)30-11-13-2-1-3-14(25)8-13)28-23-22-21(26-12-27-23)17-6-5-16(29)10-20(17)31-22/h1-10,12,28H,11H2,(H,26,27).
What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one?
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one has a molecular weight of 451.91 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-1H-[1]benzothiolo[3,2-d]pyrimidin-7-one is sourced from PubChem (CID 67358831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).