3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one

C20H13N3O3S — CID 2816788

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13N3O3S/c24-20-15-9-18(14-4-2-1-3-5-14)27-19(15)21-11-23(20)22-10-13-6-7-16-17(8-13)26-12-25-16/h1-11H,12H2
InChIKeyXYFPJXMCRNEPTO-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.74
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one

3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2816788) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2816788
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13N3O3S/c24-20-15-9-18(14-4-2-1-3-5-14)27-19(15)21-11-23(20)22-10-13-6-7-16-17(8-13)26-12-25-16/h1-11H,12H2
InChIKeyXYFPJXMCRNEPTO-UHFFFAOYSA-N
XLogP3.74
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 2816788) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XYFPJXMCRNEPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c24-20-15-9-18(14-4-2-1-3-5-14)27-19(15)21-11-23(20)22-10-13-6-7-16-17(8-13)26-12-25-16/h1-11H,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 375.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2816788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).