6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C22H16Cl2N2O3S — CID 15988076

IUPAC6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2O3S/c1-12-18-20(28)26(17-9-7-16(24)8-10-17)22(29)25(21(18)30-19(12)13(2)27)11-14-3-5-15(23)6-4-14/h3-10H,11H2,1-2H3
InChIKeyDZHYVWBGNJVSKI-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.08
Rot. Bonds4

About 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15988076) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15988076
Molecular FormulaC22H16Cl2N2O3S
Molecular Weight459.35 g/mol
Exact Mass458.03
IUPAC Name6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2O3S/c1-12-18-20(28)26(17-9-7-16(24)8-10-17)22(29)25(21(18)30-19(12)13(2)27)11-14-3-5-15(23)6-4-14/h3-10H,11H2,1-2H3
InChIKeyDZHYVWBGNJVSKI-UHFFFAOYSA-N
XLogP5.08
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 15988076) is 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is CC(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DZHYVWBGNJVSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c1-12-18-20(28)26(17-9-7-16(24)8-10-17)22(29)25(21(18)30-19(12)13(2)27)11-14-3-5-15(23)6-4-14/h3-10H,11H2,1-2H3.
What are the key properties of 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 459.35 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15988076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).