N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C22H16N4OS — CID 6886819

IUPACN-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESC1=C(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)COc2ccccc21
InChIInChI=1S/C22H16N4OS/c1-2-6-16(7-3-1)18-13-28-22-20(18)21(23-14-24-22)26-25-11-15-10-17-8-4-5-9-19(17)27-12-15/h1-11,13-14H,12H2,(H,23,24,26)/b25-11+
InChIKeyQCHAUOTXTRVISY-OPEKNORGSA-N
MW384.46 g/mol
LogP5.23
Rot. Bonds4

About N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 6886819) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID6886819
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC NameN-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESC1=C(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)COc2ccccc21
InChIInChI=1S/C22H16N4OS/c1-2-6-16(7-3-1)18-13-28-22-20(18)21(23-14-24-22)26-25-11-15-10-17-8-4-5-9-19(17)27-12-15/h1-11,13-14H,12H2,(H,23,24,26)/b25-11+
InChIKeyQCHAUOTXTRVISY-OPEKNORGSA-N
XLogP5.23
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 6886819) is N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is C1=C(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)COc2ccccc21.
What is the InChIKey of N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QCHAUOTXTRVISY-OPEKNORGSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-2-6-16(7-3-1)18-13-28-22-20(18)21(23-14-24-22)26-25-11-15-10-17-8-4-5-9-19(17)27-12-15/h1-11,13-14H,12H2,(H,23,24,26)/b25-11+.
What are the key properties of N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 384.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2H-chromen-3-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 6886819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).