6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C18H11ClF3N3O2S — CID 171903135

IUPAC6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF3N3O2S/c19-12-4-2-1-3-11(12)14-6-13-15(28-14)16(26)25(17(27)24-13)10-5-9(7-23-8-10)18(20,21)22/h1-8,13,15H,(H,24,27)
InChIKeyNMABGYAOWKICGC-UHFFFAOYSA-N
MW425.82 g/mol
LogP4.34
Rot. Bonds2

About 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903135) has the molecular formula C18H11ClF3N3O2S and a molecular weight of 425.82 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903135
Molecular FormulaC18H11ClF3N3O2S
Molecular Weight425.82 g/mol
Exact Mass425.02
IUPAC Name6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF3N3O2S/c19-12-4-2-1-3-11(12)14-6-13-15(28-14)16(26)25(17(27)24-13)10-5-9(7-23-8-10)18(20,21)22/h1-8,13,15H,(H,24,27)
InChIKeyNMABGYAOWKICGC-UHFFFAOYSA-N
XLogP4.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-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-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903135) is 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc(C(F)(F)F)c1.
What is the InChIKey of 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NMABGYAOWKICGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2S/c19-12-4-2-1-3-11(12)14-6-13-15(28-14)16(26)25(17(27)24-13)10-5-9(7-23-8-10)18(20,21)22/h1-8,13,15H,(H,24,27).
What are the key properties of 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 425.82 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).