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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Related Compounds

2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126298113
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126287486
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126310060
3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126294615
2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
CID 126300139
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
CID 6901031
2-(8-methyl-6-thiophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 18073411
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126314619
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405

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).