3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol

C22H18N4OS — CID 89125799

IUPAC3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
SMILESNc1cccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)c1
InChIInChI=1S/C22H18N4OS/c23-15-4-2-5-16(10-15)25-22-24-12-14-7-8-19-18(21(14)26-22)11-20(28-19)13-3-1-6-17(27)9-13/h1-6,9-12,27H,7-8,23H2,(H,24,25,26)
InChIKeyVWIFJEXKZFZTAD-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.00
Rot. Bonds3

About 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol

3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol (PubChem CID 89125799) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol.

Molecular Properties

Compound Name3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
PubChem CID89125799
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
SMILESNc1cccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)c1
InChIInChI=1S/C22H18N4OS/c23-15-4-2-5-16(10-15)25-22-24-12-14-7-8-19-18(21(14)26-22)11-20(28-19)13-3-1-6-17(27)9-13/h1-6,9-12,27H,7-8,23H2,(H,24,25,26)
InChIKeyVWIFJEXKZFZTAD-UHFFFAOYSA-N
XLogP5.00
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
The IUPAC name of 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol (CID 89125799) is 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol.
What is the SMILES notation for 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
The canonical SMILES for 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol is Nc1cccc(Nc2ncc3c(n2)-c2cc(-c4cccc(O)c4)sc2CC3)c1.
What is the InChIKey of 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
The InChIKey is VWIFJEXKZFZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c23-15-4-2-5-16(10-15)25-22-24-12-14-7-8-19-18(21(14)26-22)11-20(28-19)13-3-1-6-17(27)9-13/h1-6,9-12,27H,7-8,23H2,(H,24,25,26).
What are the key properties of 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol?
3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol has a molecular weight of 386.48 g/mol, XLogP of 5.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol is sourced from PubChem (CID 89125799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).