1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione

C21H18N2O2S — CID 39334592

IUPAC1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc2c(=O)n(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2s1
InChIInChI=1S/C21H18N2O2S/c1-15-12-18-19(24)22(13-16-8-4-2-5-9-16)21(25)23(20(18)26-15)14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyJPTCVKXLENLTCS-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.63
Rot. Bonds4

About 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione

1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 39334592) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID39334592
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc2c(=O)n(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2s1
InChIInChI=1S/C21H18N2O2S/c1-15-12-18-19(24)22(13-16-8-4-2-5-9-16)21(25)23(20(18)26-15)14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyJPTCVKXLENLTCS-UHFFFAOYSA-N
XLogP3.63
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 39334592) is 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione is Cc1cc2c(=O)n(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2s1.
What is the InChIKey of 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JPTCVKXLENLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-15-12-18-19(24)22(13-16-8-4-2-5-9-16)21(25)23(20(18)26-15)14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3.
What are the key properties of 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione?
1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 362.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-6-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 39334592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).