1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone

C25H22FN3O4S — CID 3380659

IUPAC1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H22FN3O4S/c1-31-21-12-17(13-22(32-2)23(21)33-3)27-24-18-6-4-5-7-19(18)28-25(29-24)34-14-20(30)15-8-10-16(26)11-9-15/h4-13H,14H2,1-3H3,(H,27,28,29)
InChIKeyPIEAVFWHRMEWAW-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.51
Rot. Bonds9

About 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone

1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone (PubChem CID 3380659) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone
PubChem CID3380659
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C25H22FN3O4S/c1-31-21-12-17(13-22(32-2)23(21)33-3)27-24-18-6-4-5-7-19(18)28-25(29-24)34-14-20(30)15-8-10-16(26)11-9-15/h4-13H,14H2,1-3H3,(H,27,28,29)
InChIKeyPIEAVFWHRMEWAW-UHFFFAOYSA-N
XLogP5.51
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone (CID 3380659) is 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone is COc1cc(Nc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The InChIKey is PIEAVFWHRMEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-31-21-12-17(13-22(32-2)23(21)33-3)27-24-18-6-4-5-7-19(18)28-25(29-24)34-14-20(30)15-8-10-16(26)11-9-15/h4-13H,14H2,1-3H3,(H,27,28,29).
What are the key properties of 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone has a molecular weight of 479.53 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(3,4,5-trimethoxyanilino)quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 3380659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).