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

C21H16ClFN2O2S — CID 22423444

IUPAC3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C21H16ClFN2O2S/c1-12-13(2)28-20-18(12)19(26)25(17-8-6-15(22)7-9-17)21(27)24(20)11-14-4-3-5-16(23)10-14/h3-10H,11H2,1-2H3
InChIKeyYHYXPVUMVQHPFV-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.67
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 22423444) has the molecular formula C21H16ClFN2O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID22423444
Molecular FormulaC21H16ClFN2O2S
Molecular Weight414.89 g/mol
Exact Mass414.06
IUPAC Name3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C21H16ClFN2O2S/c1-12-13(2)28-20-18(12)19(26)25(17-8-6-15(22)7-9-17)21(27)24(20)11-14-4-3-5-16(23)10-14/h3-10H,11H2,1-2H3
InChIKeyYHYXPVUMVQHPFV-UHFFFAOYSA-N
XLogP4.67
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione (CID 22423444) is 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione is Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cccc(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YHYXPVUMVQHPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S/c1-12-13(2)28-20-18(12)19(26)25(17-8-6-15(22)7-9-17)21(27)24(20)11-14-4-3-5-16(23)10-14/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione?
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 414.89 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22423444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).