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

C21H15ClN4O2S — CID 6864192

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-16-8-6-14(7-9-16)11-24-25-19(27)12-26-13-23-20-17(21(26)28)10-18(29-20)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,25,27)/b24-11+
InChIKeyMXKIRZHYKKRPLJ-BHGWPJFGSA-N
MW422.90 g/mol
LogP3.93
Rot. Bonds5

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

N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864192) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6864192
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-16-8-6-14(7-9-16)11-24-25-19(27)12-26-13-23-20-17(21(26)28)10-18(29-20)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,25,27)/b24-11+
InChIKeyMXKIRZHYKKRPLJ-BHGWPJFGSA-N
XLogP3.93
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 53.93
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-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 135572062
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864207
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5451910
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864212
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864180
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864213
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7905300
N-[(2-fluorophenyl)methyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9456009
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
N-(2-fluoro-4-methylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9455084

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864192) is N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is MXKIRZHYKKRPLJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-16-8-6-14(7-9-16)11-24-25-19(27)12-26-13-23-20-17(21(26)28)10-18(29-20)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,25,27)/b24-11+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 422.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).