2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde

C28H22N2O3S — CID 87529917

IUPAC2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESO=Cc1cc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4)cc3)c2s1
InChIInChI=1S/C28H22N2O3S/c31-19-24-17-25-26(32)29(16-15-20-7-3-1-4-8-20)28(33)30(27(25)34-24)18-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-14,17,19H,15-16,18H2
InChIKeyYCGXANJXBMSQQN-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.00
Rot. Bonds7

About 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde

2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 87529917) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID87529917
Molecular FormulaC28H22N2O3S
Molecular Weight466.56 g/mol
Exact Mass466.14
IUPAC Name2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESO=Cc1cc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4)cc3)c2s1
InChIInChI=1S/C28H22N2O3S/c31-19-24-17-25-26(32)29(16-15-20-7-3-1-4-8-20)28(33)30(27(25)34-24)18-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-14,17,19H,15-16,18H2
InChIKeyYCGXANJXBMSQQN-UHFFFAOYSA-N
XLogP5.00
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde (CID 87529917) is 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde is O=Cc1cc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4)cc3)c2s1.
What is the InChIKey of 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is YCGXANJXBMSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c31-19-24-17-25-26(32)29(16-15-20-7-3-1-4-8-20)28(33)30(27(25)34-24)18-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-14,17,19H,15-16,18H2.
What are the key properties of 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 466.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(2-phenylethyl)-1-[(4-phenylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 87529917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).