9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

C19H17N5OS — CID 11257020

IUPAC9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
SMILESCN(C)c1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2
InChIInChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)8-3-11-10-21-19(23-17(11)16)22-12-4-6-13(25)7-5-12/h4-7,10,25H,3,8H2,1-2H3,(H,21,22,23)
InChIKeyHUGQHVRCAQRAJD-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.69
Rot. Bonds3

About 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile (PubChem CID 11257020) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
PubChem CID11257020
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
SMILESCN(C)c1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2
InChIInChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)8-3-11-10-21-19(23-17(11)16)22-12-4-6-13(25)7-5-12/h4-7,10,25H,3,8H2,1-2H3,(H,21,22,23)
InChIKeyHUGQHVRCAQRAJD-UHFFFAOYSA-N
XLogP3.69
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
The IUPAC name of 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile (CID 11257020) is 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile.
What is the SMILES notation for 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
The canonical SMILES for 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile is CN(C)c1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2.
What is the InChIKey of 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
The InChIKey is HUGQHVRCAQRAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)8-3-11-10-21-19(23-17(11)16)22-12-4-6-13(25)7-5-12/h4-7,10,25H,3,8H2,1-2H3,(H,21,22,23).
What are the key properties of 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile has a molecular weight of 363.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dimethylamino)-2-(4-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile is sourced from PubChem (CID 11257020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).