6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H17ClF3N3O4S — CID 171902961

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc(C)c4OCC(F)(F)F)C(=O)C3S2)c1
InChIInChI=1S/C21H17ClF3N3O4S/c1-10-7-26-8-15(17(10)32-9-21(23,24)25)28-19(29)18-14(27-20(28)30)6-16(33-18)12-5-11(31-2)3-4-13(12)22/h3-8,14,18H,9H2,1-2H3,(H,27,30)
InChIKeyIROCXMPYHWMHDB-UHFFFAOYSA-N
MW499.90 g/mol
LogP4.57
Rot. Bonds5

About 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902961) has the molecular formula C21H17ClF3N3O4S and a molecular weight of 499.90 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902961
Molecular FormulaC21H17ClF3N3O4S
Molecular Weight499.90 g/mol
Exact Mass499.06
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc(C)c4OCC(F)(F)F)C(=O)C3S2)c1
InChIInChI=1S/C21H17ClF3N3O4S/c1-10-7-26-8-15(17(10)32-9-21(23,24)25)28-19(29)18-14(27-20(28)30)6-16(33-18)12-5-11(31-2)3-4-13(12)22/h3-8,14,18H,9H2,1-2H3,(H,27,30)
InChIKeyIROCXMPYHWMHDB-UHFFFAOYSA-N
XLogP4.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902961) is 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc(C)c4OCC(F)(F)F)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IROCXMPYHWMHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4S/c1-10-7-26-8-15(17(10)32-9-21(23,24)25)28-19(29)18-14(27-20(28)30)6-16(33-18)12-5-11(31-2)3-4-13(12)22/h3-8,14,18H,9H2,1-2H3,(H,27,30).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 499.90 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).