N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine

C19H15N3OS — CID 164613399

IUPACN-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC(=C/c1ccco1)\c1nc(NCc2ccccc2)c2sccc2n1
InChIInChI=1S/C19H15N3OS/c1-2-5-14(6-3-1)13-20-19-18-16(10-12-24-18)21-17(22-19)9-8-15-7-4-11-23-15/h1-12H,13H2,(H,20,21,22)/b9-8+
InChIKeyITNOUXUSTAIEME-CMDGGOBGSA-N
MW333.42 g/mol
LogP5.07
Rot. Bonds5

About N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine

N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 164613399) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID164613399
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC NameN-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC(=C/c1ccco1)\c1nc(NCc2ccccc2)c2sccc2n1
InChIInChI=1S/C19H15N3OS/c1-2-5-14(6-3-1)13-20-19-18-16(10-12-24-18)21-17(22-19)9-8-15-7-4-11-23-15/h1-12H,13H2,(H,20,21,22)/b9-8+
InChIKeyITNOUXUSTAIEME-CMDGGOBGSA-N
XLogP5.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine (CID 164613399) is N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine is C(=C/c1ccco1)\c1nc(NCc2ccccc2)c2sccc2n1.
What is the InChIKey of N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ITNOUXUSTAIEME-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-2-5-14(6-3-1)13-20-19-18-16(10-12-24-18)21-17(22-19)9-8-15-7-4-11-23-15/h1-12H,13H2,(H,20,21,22)/b9-8+.
What are the key properties of N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine?
N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 333.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 164613399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).