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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Related Compounds

1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 39334592
3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 163574478
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 138377601
3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid
CID 172710906
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
1-[(4-phenylphenyl)methyl]-2-propylbenzimidazole-4-carbaldehyde
CID 140992531
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
3-benzyl-1-(2-phenylethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 41233408
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15989060

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).