(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate

C19H13N3O2S — CID 91472206

IUPAC(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate
SMILESO=C(Oc1ccc2ncnc(Nc3ccccc3)c2c1)c1ccsc1
InChIInChI=1S/C19H13N3O2S/c23-19(13-8-9-25-11-13)24-15-6-7-17-16(10-15)18(21-12-20-17)22-14-4-2-1-3-5-14/h1-12H,(H,20,21,22)
InChIKeyPEHAUURTDSQGCO-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.65
Rot. Bonds4

About (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate

(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate (PubChem CID 91472206) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate.

Molecular Properties

Compound Name(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate
PubChem CID91472206
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate
SMILESO=C(Oc1ccc2ncnc(Nc3ccccc3)c2c1)c1ccsc1
InChIInChI=1S/C19H13N3O2S/c23-19(13-8-9-25-11-13)24-15-6-7-17-16(10-15)18(21-12-20-17)22-14-4-2-1-3-5-14/h1-12H,(H,20,21,22)
InChIKeyPEHAUURTDSQGCO-UHFFFAOYSA-N
XLogP4.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate?
The IUPAC name of (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate (CID 91472206) is (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate.
What is the SMILES notation for (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate?
The canonical SMILES for (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate is O=C(Oc1ccc2ncnc(Nc3ccccc3)c2c1)c1ccsc1.
What is the InChIKey of (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate?
The InChIKey is PEHAUURTDSQGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c23-19(13-8-9-25-11-13)24-15-6-7-17-16(10-15)18(21-12-20-17)22-14-4-2-1-3-5-14/h1-12H,(H,20,21,22).
What are the key properties of (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate?
(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilinoquinazolin-6-yl) thiophene-3-carboxylate is sourced from PubChem (CID 91472206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).