N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine

C20H14BrN3S — CID 164611405

IUPACN-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESBrc1cccc(Nc2nc(/C=C/c3ccccc3)nc3ccsc23)c1
InChIInChI=1S/C20H14BrN3S/c21-15-7-4-8-16(13-15)22-20-19-17(11-12-25-19)23-18(24-20)10-9-14-5-2-1-3-6-14/h1-13H,(H,22,23,24)/b10-9+
InChIKeyVYMUWIOIZKPIEN-MDZDMXLPSA-N
MW408.32 g/mol
LogP6.37
Rot. Bonds4

About N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine

N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 164611405) has the molecular formula C20H14BrN3S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID164611405
Molecular FormulaC20H14BrN3S
Molecular Weight408.32 g/mol
Exact Mass407.01
IUPAC NameN-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESBrc1cccc(Nc2nc(/C=C/c3ccccc3)nc3ccsc23)c1
InChIInChI=1S/C20H14BrN3S/c21-15-7-4-8-16(13-15)22-20-19-17(11-12-25-19)23-18(24-20)10-9-14-5-2-1-3-6-14/h1-13H,(H,22,23,24)/b10-9+
InChIKeyVYMUWIOIZKPIEN-MDZDMXLPSA-N
XLogP6.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine (CID 164611405) is N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine is Brc1cccc(Nc2nc(/C=C/c3ccccc3)nc3ccsc23)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VYMUWIOIZKPIEN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H14BrN3S/c21-15-7-4-8-16(13-15)22-20-19-17(11-12-25-19)23-18(24-20)10-9-14-5-2-1-3-6-14/h1-13H,(H,22,23,24)/b10-9+.
What are the key properties of N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 408.32 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[(E)-2-phenylethenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 164611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).