1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione

C22H17ClN2O3S — CID 15989048

IUPAC1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-13-14(2)29-21-19(13)20(27)25(17-6-4-3-5-7-17)22(28)24(21)12-18(26)15-8-10-16(23)11-9-15/h3-11H,12H2,1-2H3
InChIKeyIQMISMISEGOPCU-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.37
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione

1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15989048) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15989048
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O3S/c1-13-14(2)29-21-19(13)20(27)25(17-6-4-3-5-7-17)22(28)24(21)12-18(26)15-8-10-16(23)11-9-15/h3-11H,12H2,1-2H3
InChIKeyIQMISMISEGOPCU-UHFFFAOYSA-N
XLogP4.37
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (CID 15989048) is 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IQMISMISEGOPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-13-14(2)29-21-19(13)20(27)25(17-6-4-3-5-7-17)22(28)24(21)12-18(26)15-8-10-16(23)11-9-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 424.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15989048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).