[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate

C26H18N4O3S — CID 6900977

IUPAC[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C26H18N4O3S/c1-17-29-24-23(22(16-34-24)19-5-3-2-4-6-19)25(31)30(17)28-15-18-7-9-21(10-8-18)33-26(32)20-11-13-27-14-12-20/h2-16H,1H3/b28-15+
InChIKeyIWXKATDKLNQEPL-RWPZCVJISA-N
MW466.52 g/mol
LogP4.93
Rot. Bonds5

About [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate

[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate (PubChem CID 6900977) has the molecular formula C26H18N4O3S and a molecular weight of 466.52 g/mol. Its IUPAC name is [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate
PubChem CID6900977
Molecular FormulaC26H18N4O3S
Molecular Weight466.52 g/mol
Exact Mass466.11
IUPAC Name[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate
SMILESCc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIInChI=1S/C26H18N4O3S/c1-17-29-24-23(22(16-34-24)19-5-3-2-4-6-19)25(31)30(17)28-15-18-7-9-21(10-8-18)33-26(32)20-11-13-27-14-12-20/h2-16H,1H3/b28-15+
InChIKeyIWXKATDKLNQEPL-RWPZCVJISA-N
XLogP4.93
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate (CID 6900977) is [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate is Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OC(=O)c2ccncc2)cc1.
What is the InChIKey of [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate?
The InChIKey is IWXKATDKLNQEPL-RWPZCVJISA-N. The full InChI is InChI=1S/C26H18N4O3S/c1-17-29-24-23(22(16-34-24)19-5-3-2-4-6-19)25(31)30(17)28-15-18-7-9-21(10-8-18)33-26(32)20-11-13-27-14-12-20/h2-16H,1H3/b28-15+.
What are the key properties of [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate?
[4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 6900977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).