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

C20H14Cl2N2O2S — CID 167495684

IUPAC3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)cc2Cl)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)
InChIKeySIVLIQABCCLJBL-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.08
Rot. Bonds3

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

3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167495684) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167495684
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Cl)cc2Cl)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)
InChIKeySIVLIQABCCLJBL-UHFFFAOYSA-N
XLogP5.08
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 167495684) is 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(Cl)cc2Cl)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SIVLIQABCCLJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 417.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167495684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).