prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate

C20H14FN3O2S — CID 70559339

IUPACprop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESC=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(F)c4)nc32)s1
InChIInChI=1S/C20H14FN3O2S/c1-11(2)26-19(25)17-9-15-16(27-17)7-6-12-10-22-20(24-18(12)15)23-14-5-3-4-13(21)8-14/h3-10H,1H2,2H3,(H,22,23,24)
InChIKeyKCSYQKMEQIRUET-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.42
Rot. Bonds4

About prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate

prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate (PubChem CID 70559339) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate
PubChem CID70559339
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Nameprop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESC=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(F)c4)nc32)s1
InChIInChI=1S/C20H14FN3O2S/c1-11(2)26-19(25)17-9-15-16(27-17)7-6-12-10-22-20(24-18(12)15)23-14-5-3-4-13(21)8-14/h3-10H,1H2,2H3,(H,22,23,24)
InChIKeyKCSYQKMEQIRUET-UHFFFAOYSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The IUPAC name of prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate (CID 70559339) is prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The canonical SMILES for prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate is C=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(F)c4)nc32)s1.
What is the InChIKey of prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The InChIKey is KCSYQKMEQIRUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c1-11(2)26-19(25)17-9-15-16(27-17)7-6-12-10-22-20(24-18(12)15)23-14-5-3-4-13(21)8-14/h3-10H,1H2,2H3,(H,22,23,24).
What are the key properties of prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate?
prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-(3-fluoroanilino)thieno[2,3-h]quinazoline-8-carboxylate is sourced from PubChem (CID 70559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).