1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C24H19F2N3O2S — CID 3416129

IUPAC1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1
InChIInChI=1S/C24H19F2N3O2S/c1-14(30)15-7-10-22(31-2)16(11-15)13-32-24-28-21-6-4-3-5-18(21)23(29-24)27-17-8-9-19(25)20(26)12-17/h3-12H,13H2,1-2H3,(H,27,28,29)
InChIKeyRZWXSRGFXUKKBO-UHFFFAOYSA-N
MW451.50 g/mol
LogP6.16
Rot. Bonds7

About 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 3416129) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID3416129
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1
InChIInChI=1S/C24H19F2N3O2S/c1-14(30)15-7-10-22(31-2)16(11-15)13-32-24-28-21-6-4-3-5-18(21)23(29-24)27-17-8-9-19(25)20(26)12-17/h3-12H,13H2,1-2H3,(H,27,28,29)
InChIKeyRZWXSRGFXUKKBO-UHFFFAOYSA-N
XLogP6.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 3416129) is 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc(Nc2ccc(F)c(F)c2)c2ccccc2n1.
What is the InChIKey of 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is RZWXSRGFXUKKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-14(30)15-7-10-22(31-2)16(11-15)13-32-24-28-21-6-4-3-5-18(21)23(29-24)27-17-8-9-19(25)20(26)12-17/h3-12H,13H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 451.50 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 3416129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).