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

C23H21ClN2O2S — CID 15989060

IUPAC1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C23H21ClN2O2S/c1-15-16(2)29-22-20(15)21(27)25(13-12-17-8-4-3-5-9-17)23(28)26(22)14-18-10-6-7-11-19(18)24/h3-11H,12-14H2,1-2H3
InChIKeyXOCJVUWXGUHTEH-UHFFFAOYSA-N
MW424.95 g/mol
LogP4.79
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15989060) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15989060
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C23H21ClN2O2S/c1-15-16(2)29-22-20(15)21(27)25(13-12-17-8-4-3-5-9-17)23(28)26(22)14-18-10-6-7-11-19(18)24/h3-11H,12-14H2,1-2H3
InChIKeyXOCJVUWXGUHTEH-UHFFFAOYSA-N
XLogP4.79
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 15989060) is 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XOCJVUWXGUHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-15-16(2)29-22-20(15)21(27)25(13-12-17-8-4-3-5-9-17)23(28)26(22)14-18-10-6-7-11-19(18)24/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 424.95 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15989060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).