2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

C15H10N4O5S — CID 23351999

IUPAC2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H10N4O5S/c1-8-17-14-10(2-3-25-14)15(20)18(8)16-6-9-4-12-13(24-7-23-12)5-11(9)19(21)22/h2-6H,7H2,1H3
InChIKeyYQHNDKIBIRWDTI-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one

2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23351999) has the molecular formula C15H10N4O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID23351999
Molecular FormulaC15H10N4O5S
Molecular Weight358.34 g/mol
Exact Mass358.04
IUPAC Name2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H10N4O5S/c1-8-17-14-10(2-3-25-14)15(20)18(8)16-6-9-4-12-13(24-7-23-12)5-11(9)19(21)22/h2-6H,7H2,1H3
InChIKeyYQHNDKIBIRWDTI-UHFFFAOYSA-N
XLogP2.29
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729425
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729444
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46225703
3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729426
N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23934163
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
2-methyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9296302
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126314619
N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23993974

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 23351999) is 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is Cc1nc2sccc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YQHNDKIBIRWDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5S/c1-8-17-14-10(2-3-25-14)15(20)18(8)16-6-9-4-12-13(24-7-23-12)5-11(9)19(21)22/h2-6H,7H2,1H3.
What are the key properties of 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one?
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23351999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).