5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine

C21H17ClN4O2S — CID 118712230

IUPAC5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1OC
InChIInChI=1S/C21H17ClN4O2S/c1-27-17-8-3-13(9-18(17)28-2)10-25-26-20-19-16(11-29-21(19)24-12-23-20)14-4-6-15(22)7-5-14/h3-12H,1-2H3,(H,23,24,26)/b25-10+
InChIKeyZTBYLUPWUNRWRS-KIBLKLHPSA-N
MW424.91 g/mol
LogP5.47
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 118712230) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
PubChem CID118712230
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1OC
InChIInChI=1S/C21H17ClN4O2S/c1-27-17-8-3-13(9-18(17)28-2)10-25-26-20-19-16(11-29-21(19)24-12-23-20)14-4-6-15(22)7-5-14/h3-12H,1-2H3,(H,23,24,26)/b25-10+
InChIKeyZTBYLUPWUNRWRS-KIBLKLHPSA-N
XLogP5.47
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine (CID 118712230) is 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine is COc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZTBYLUPWUNRWRS-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-27-17-8-3-13(9-18(17)28-2)10-25-26-20-19-16(11-29-21(19)24-12-23-20)14-4-6-15(22)7-5-14/h3-12H,1-2H3,(H,23,24,26)/b25-10+.
What are the key properties of 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 424.91 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118712230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).