6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H15F2N3O2S — CID 171902601

IUPAC6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3C(F)F)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C22H15F2N3O2S/c23-20(24)15-8-4-3-7-14(15)18-9-16-19(30-18)21(28)27(22(29)26-16)17-11-25-10-12-5-1-2-6-13(12)17/h1-11,16,19-20H,(H,26,29)
InChIKeyUUNFVRHGOZXTIB-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.75
Rot. Bonds3

About 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902601) has the molecular formula C22H15F2N3O2S and a molecular weight of 423.44 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902601
Molecular FormulaC22H15F2N3O2S
Molecular Weight423.44 g/mol
Exact Mass423.09
IUPAC Name6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3C(F)F)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C22H15F2N3O2S/c23-20(24)15-8-4-3-7-14(15)18-9-16-19(30-18)21(28)27(22(29)26-16)17-11-25-10-12-5-1-2-6-13(12)17/h1-11,16,19-20H,(H,26,29)
InChIKeyUUNFVRHGOZXTIB-UHFFFAOYSA-N
XLogP4.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-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-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902601) is 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3C(F)F)SC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UUNFVRHGOZXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2S/c23-20(24)15-8-4-3-7-14(15)18-9-16-19(30-18)21(28)27(22(29)26-16)17-11-25-10-12-5-1-2-6-13(12)17/h1-11,16,19-20H,(H,26,29).
What are the key properties of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 423.44 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).