tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate

C21H18FN3O2S — CID 59262688

IUPACtert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(F)c4)nc32)s1
InChIInChI=1S/C21H18FN3O2S/c1-21(2,3)27-19(26)17-10-15-16(28-17)8-7-12-11-23-20(25-18(12)15)24-14-6-4-5-13(22)9-14/h4-11H,1-3H3,(H,23,24,25)
InChIKeyPBSNGROAHPJTRW-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate

tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate (PubChem CID 59262688) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate
PubChem CID59262688
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Nametert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(F)c4)nc32)s1
InChIInChI=1S/C21H18FN3O2S/c1-21(2,3)27-19(26)17-10-15-16(28-17)8-7-12-11-23-20(25-18(12)15)24-14-6-4-5-13(22)9-14/h4-11H,1-3H3,(H,23,24,25)
InChIKeyPBSNGROAHPJTRW-UHFFFAOYSA-N
XLogP5.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate (CID 59262688) is tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate is CC(C)(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(F)c4)nc32)s1.
What is the InChIKey of tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The InChIKey is PBSNGROAHPJTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-21(2,3)27-19(26)17-10-15-16(28-17)8-7-12-11-23-20(25-18(12)15)24-14-6-4-5-13(22)9-14/h4-11H,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate is sourced from PubChem (CID 59262688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).