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

C14H10Cl2N2O2S — CID 767520

IUPAC3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C14H10Cl2N2O2S/c1-6-7(2)21-12-11(6)13(19)18(14(20)17-12)8-3-4-9(15)10(16)5-8/h3-5H,1-2H3,(H,17,20)
InChIKeyXKRRFGSXVNFULX-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.66
Rot. Bonds1

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

3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 767520) has the molecular formula C14H10Cl2N2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID767520
Molecular FormulaC14H10Cl2N2O2S
Molecular Weight341.22 g/mol
Exact Mass339.98
IUPAC Name3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C14H10Cl2N2O2S/c1-6-7(2)21-12-11(6)13(19)18(14(20)17-12)8-3-4-9(15)10(16)5-8/h3-5H,1-2H3,(H,17,20)
InChIKeyXKRRFGSXVNFULX-UHFFFAOYSA-N
XLogP3.66
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 767520) is 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XKRRFGSXVNFULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O2S/c1-6-7(2)21-12-11(6)13(19)18(14(20)17-12)8-3-4-9(15)10(16)5-8/h3-5H,1-2H3,(H,17,20).
What are the key properties of 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 341.22 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 767520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).