1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one

C16H18N2OS2 — CID 142610876

IUPAC1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccsc1CC2
InChIInChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3
InChIKeyYAJIYFCAESQMRI-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.01
Rot. Bonds3

About 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one

1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one (PubChem CID 142610876) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
PubChem CID142610876
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccsc1CC2
InChIInChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3
InChIKeyYAJIYFCAESQMRI-UHFFFAOYSA-N
XLogP4.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one (CID 142610876) is 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccsc1CC2.
What is the InChIKey of 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
The InChIKey is YAJIYFCAESQMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one?
1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one has a molecular weight of 318.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 142610876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).