2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol

C16H13N3O3S — CID 59345061

IUPAC2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol
SMILESO=S1(=O)CCc2c1ccc1ncnc(Nc3ccccc3O)c21
InChIInChI=1S/C16H13N3O3S/c20-13-4-2-1-3-11(13)19-16-15-10-7-8-23(21,22)14(10)6-5-12(15)17-9-18-16/h1-6,9,20H,7-8H2,(H,17,18,19)
InChIKeyNUELTCIHSZIMHP-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.41
Rot. Bonds2

About 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol

2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol (PubChem CID 59345061) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol.

Molecular Properties

Compound Name2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol
PubChem CID59345061
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol
SMILESO=S1(=O)CCc2c1ccc1ncnc(Nc3ccccc3O)c21
InChIInChI=1S/C16H13N3O3S/c20-13-4-2-1-3-11(13)19-16-15-10-7-8-23(21,22)14(10)6-5-12(15)17-9-18-16/h1-6,9,20H,7-8H2,(H,17,18,19)
InChIKeyNUELTCIHSZIMHP-UHFFFAOYSA-N
XLogP2.41
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol?
The IUPAC name of 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol (CID 59345061) is 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol.
What is the SMILES notation for 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol?
The canonical SMILES for 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol is O=S1(=O)CCc2c1ccc1ncnc(Nc3ccccc3O)c21.
What is the InChIKey of 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol?
The InChIKey is NUELTCIHSZIMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-13-4-2-1-3-11(13)19-16-15-10-7-8-23(21,22)14(10)6-5-12(15)17-9-18-16/h1-6,9,20H,7-8H2,(H,17,18,19).
What are the key properties of 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol?
2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol has a molecular weight of 327.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenol is sourced from PubChem (CID 59345061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).