6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C15H11N3O3S — CID 46225703

IUPAC6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCc1nc2cc3c(cc2c(=O)n1/N=C/c1cccs1)OCO3
InChIInChI=1S/C15H11N3O3S/c1-9-17-12-6-14-13(20-8-21-14)5-11(12)15(19)18(9)16-7-10-3-2-4-22-10/h2-7H,8H2,1H3/b16-7+
InChIKeyPXKOGGMIWVMSOM-FRKPEAEDSA-N
MW313.34 g/mol
LogP2.38
Rot. Bonds2

About 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one

6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 46225703) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID46225703
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCc1nc2cc3c(cc2c(=O)n1/N=C/c1cccs1)OCO3
InChIInChI=1S/C15H11N3O3S/c1-9-17-12-6-14-13(20-8-21-14)5-11(12)15(19)18(9)16-7-10-3-2-4-22-10/h2-7H,8H2,1H3/b16-7+
InChIKeyPXKOGGMIWVMSOM-FRKPEAEDSA-N
XLogP2.38
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.38
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 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 46225703) is 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one is Cc1nc2cc3c(cc2c(=O)n1/N=C/c1cccs1)OCO3.
What is the InChIKey of 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is PXKOGGMIWVMSOM-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-17-12-6-14-13(20-8-21-14)5-11(12)15(19)18(9)16-7-10-3-2-4-22-10/h2-7H,8H2,1H3/b16-7+.
What are the key properties of 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 313.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 46225703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).