5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

C24H20ClF3N2O4S — CID 118863119

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(OC(F)(F)F)c3)sc21
InChIInChI=1S/C24H20ClF3N2O4S/c1-29-22-19(21(32)30(23(29)33)10-3-11-31)18(12-14-6-8-16(25)9-7-14)20(35-22)15-4-2-5-17(13-15)34-24(26,27)28/h2,4-9,13,31H,3,10-12H2,1H3
InChIKeyHDNDMGWNRRAVCR-UHFFFAOYSA-N
MW524.95 g/mol
LogP4.95
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118863119) has the molecular formula C24H20ClF3N2O4S and a molecular weight of 524.95 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118863119
Molecular FormulaC24H20ClF3N2O4S
Molecular Weight524.95 g/mol
Exact Mass524.08
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(OC(F)(F)F)c3)sc21
InChIInChI=1S/C24H20ClF3N2O4S/c1-29-22-19(21(32)30(23(29)33)10-3-11-31)18(12-14-6-8-16(25)9-7-14)20(35-22)15-4-2-5-17(13-15)34-24(26,27)28/h2,4-9,13,31H,3,10-12H2,1H3
InChIKeyHDNDMGWNRRAVCR-UHFFFAOYSA-N
XLogP4.95
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118863119) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(OC(F)(F)F)c3)sc21.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HDNDMGWNRRAVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4S/c1-29-22-19(21(32)30(23(29)33)10-3-11-31)18(12-14-6-8-16(25)9-7-14)20(35-22)15-4-2-5-17(13-15)34-24(26,27)28/h2,4-9,13,31H,3,10-12H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 524.95 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).