N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C22H17FN4O2S — CID 6864080

IUPACN-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)N/N=C/c3ccccc3F)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H17FN4O2S/c1-14-19(15-7-3-2-4-8-15)20-21(30-14)24-13-27(22(20)29)12-18(28)26-25-11-16-9-5-6-10-17(16)23/h2-11,13H,12H2,1H3,(H,26,28)/b25-11+
InChIKeyZCASEQAJGWJPPZ-OPEKNORGSA-N
MW420.47 g/mol
LogP3.72
Rot. Bonds5

About N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864080) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6864080
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)N/N=C/c3ccccc3F)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H17FN4O2S/c1-14-19(15-7-3-2-4-8-15)20-21(30-14)24-13-27(22(20)29)12-18(28)26-25-11-16-9-5-6-10-17(16)23/h2-11,13H,12H2,1H3,(H,26,28)/b25-11+
InChIKeyZCASEQAJGWJPPZ-OPEKNORGSA-N
XLogP3.72
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864075
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
CID 35792847
N-(2-fluorophenyl)-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30861778
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864092
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 71967302
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 7456738

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864080) is N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2ncn(CC(=O)N/N=C/c3ccccc3F)c(=O)c2c1-c1ccccc1.
What is the InChIKey of N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZCASEQAJGWJPPZ-OPEKNORGSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-14-19(15-7-3-2-4-8-15)20-21(30-14)24-13-27(22(20)29)12-18(28)26-25-11-16-9-5-6-10-17(16)23/h2-11,13H,12H2,1H3,(H,26,28)/b25-11+.
What are the key properties of N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 420.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).