3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

C14H9Cl2N3O2S — CID 135729444

IUPAC3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C14H9Cl2N3O2S/c1-7-18-13-10(2-3-22-13)14(21)19(7)17-6-8-4-9(15)5-11(16)12(8)20/h2-6,20H,1H3/b17-6+
InChIKeyYQZDYTMAZLRLNH-UBKPWBPPSA-N
MW354.22 g/mol
LogP3.66
Rot. Bonds2

About 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135729444) has the molecular formula C14H9Cl2N3O2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID135729444
Molecular FormulaC14H9Cl2N3O2S
Molecular Weight354.22 g/mol
Exact Mass352.98
IUPAC Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C14H9Cl2N3O2S/c1-7-18-13-10(2-3-22-13)14(21)19(7)17-6-8-4-9(15)5-11(16)12(8)20/h2-6,20H,1H3/b17-6+
InChIKeyYQZDYTMAZLRLNH-UBKPWBPPSA-N
XLogP3.66
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729427
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
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
2-methyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9296302
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 136912710
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 23352028
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327
3-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 136721220

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (CID 135729444) is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is Cc1nc2sccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YQZDYTMAZLRLNH-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2S/c1-7-18-13-10(2-3-22-13)14(21)19(7)17-6-8-4-9(15)5-11(16)12(8)20/h2-6,20H,1H3/b17-6+.
What are the key properties of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.22 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135729444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).