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

C18H14N4OS2 — CID 11314589

IUPAC2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
SMILESCSc1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2
InChIInChI=1S/C18H14N4OS2/c1-24-17-15-13(14(8-19)25-17)7-2-10-9-20-18(22-16(10)15)21-11-3-5-12(23)6-4-11/h3-6,9,23H,2,7H2,1H3,(H,20,21,22)
InChIKeyPKMYYBFWQISVOZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.35
Rot. Bonds3

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

2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile (PubChem CID 11314589) has the molecular formula C18H14N4OS2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
PubChem CID11314589
Molecular FormulaC18H14N4OS2
Molecular Weight366.47 g/mol
Exact Mass366.06
IUPAC Name2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
SMILESCSc1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2
InChIInChI=1S/C18H14N4OS2/c1-24-17-15-13(14(8-19)25-17)7-2-10-9-20-18(22-16(10)15)21-11-3-5-12(23)6-4-11/h3-6,9,23H,2,7H2,1H3,(H,20,21,22)
InChIKeyPKMYYBFWQISVOZ-UHFFFAOYSA-N
XLogP4.35
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
The IUPAC name of 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile (CID 11314589) is 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile.
What is the SMILES notation for 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
The canonical SMILES for 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile is CSc1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2.
What is the InChIKey of 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
The InChIKey is PKMYYBFWQISVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS2/c1-24-17-15-13(14(8-19)25-17)7-2-10-9-20-18(22-16(10)15)21-11-3-5-12(23)6-4-11/h3-6,9,23H,2,7H2,1H3,(H,20,21,22).
What are the key properties of 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?
2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile is sourced from PubChem (CID 11314589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).