3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C20H15ClN2O2S — CID 167495682

IUPAC3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)cc2)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H15ClN2O2S/c1-12-16-18(26-17(12)14-7-9-15(21)10-8-14)22-20(25)23(19(16)24)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,25)
InChIKeyGIYJAPHLROFTDV-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.43
Rot. Bonds3

About 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167495682) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167495682
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)cc2)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H15ClN2O2S/c1-12-16-18(26-17(12)14-7-9-15(21)10-8-14)22-20(25)23(19(16)24)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,25)
InChIKeyGIYJAPHLROFTDV-UHFFFAOYSA-N
XLogP4.43
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 167495682) is 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(Cl)cc2)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GIYJAPHLROFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-12-16-18(26-17(12)14-7-9-15(21)10-8-14)22-20(25)23(19(16)24)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,25).
What are the key properties of 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 382.87 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(4-chlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167495682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).