3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one

C16H10N2OS2 — CID 60706801

IUPAC3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccc2sccc2c1
InChIInChI=1S/C16H10N2OS2/c19-15-12-3-1-2-4-13(12)17-16(20)18(15)11-5-6-14-10(9-11)7-8-21-14/h1-9H,(H,17,20)
InChIKeyVSBRWCXROGKXNP-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.26
Rot. Bonds1

About 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one

3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 60706801) has the molecular formula C16H10N2OS2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID60706801
Molecular FormulaC16H10N2OS2
Molecular Weight310.40 g/mol
Exact Mass310.02
IUPAC Name3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1ccc2sccc2c1
InChIInChI=1S/C16H10N2OS2/c19-15-12-3-1-2-4-13(12)17-16(20)18(15)11-5-6-14-10(9-11)7-8-21-14/h1-9H,(H,17,20)
InChIKeyVSBRWCXROGKXNP-UHFFFAOYSA-N
XLogP4.26
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 60706801) is 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1ccc2sccc2c1.
What is the InChIKey of 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VSBRWCXROGKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2OS2/c19-15-12-3-1-2-4-13(12)17-16(20)18(15)11-5-6-14-10(9-11)7-8-21-14/h1-9H,(H,17,20).
What are the key properties of 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 310.40 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 60706801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).