5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

C20H17N3O4S2 — CID 6859684

IUPAC5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H17N3O4S2/c1-25-14-7-12(8-15(26-2)18(14)27-3)9-22-23-11-21-19-17(20(23)24)13(10-29-19)16-5-4-6-28-16/h4-11H,1-3H3/b22-9+
InChIKeyQWBGTBNAOYLGGH-LSFURLLWSA-N
MW427.51 g/mol
LogP4.09
Rot. Bonds6

About 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 6859684) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID6859684
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C20H17N3O4S2/c1-25-14-7-12(8-15(26-2)18(14)27-3)9-22-23-11-21-19-17(20(23)24)13(10-29-19)16-5-4-6-28-16/h4-11H,1-3H3/b22-9+
InChIKeyQWBGTBNAOYLGGH-LSFURLLWSA-N
XLogP4.09
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 6859684) is 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is COc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC.
What is the InChIKey of 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QWBGTBNAOYLGGH-LSFURLLWSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-25-14-7-12(8-15(26-2)18(14)27-3)9-22-23-11-21-19-17(20(23)24)13(10-29-19)16-5-4-6-28-16/h4-11H,1-3H3/b22-9+.
What are the key properties of 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6859684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).