3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

C14H9ClN4O4S — CID 135729425

IUPAC3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H9ClN4O4S/c1-7-17-13-10(2-3-24-13)14(21)18(7)16-6-8-4-9(15)5-11(12(8)20)19(22)23/h2-6,20H,1H3/b16-6+
InChIKeyOKNZZCDXKYCEQV-OMCISZLKSA-N
MW364.77 g/mol
LogP2.92
Rot. Bonds3

About 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135729425) has the molecular formula C14H9ClN4O4S and a molecular weight of 364.77 g/mol. Its IUPAC name is 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID135729425
Molecular FormulaC14H9ClN4O4S
Molecular Weight364.77 g/mol
Exact Mass364.00
IUPAC Name3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H9ClN4O4S/c1-7-17-13-10(2-3-24-13)14(21)18(7)16-6-8-4-9(15)5-11(12(8)20)19(22)23/h2-6,20H,1H3/b16-6+
InChIKeyOKNZZCDXKYCEQV-OMCISZLKSA-N
XLogP2.92
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729444
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729427
3-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136919369
3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729426
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
2-methyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9296302
4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557584
4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
CID 6956958

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (CID 135729425) is 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is Cc1nc2sccc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OKNZZCDXKYCEQV-OMCISZLKSA-N. The full InChI is InChI=1S/C14H9ClN4O4S/c1-7-17-13-10(2-3-24-13)14(21)18(7)16-6-8-4-9(15)5-11(12(8)20)19(22)23/h2-6,20H,1H3/b16-6+.
What are the key properties of 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 364.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135729425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).