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

C22H13F2N3O2S — CID 170772747

IUPAC6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3C(F)F)sc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C22H13F2N3O2S/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/h1-11,20H,(H,26,29)
InChIKeyOPMWWQZJZBYYGM-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.89
Rot. Bonds3

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

6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772747) has the molecular formula C22H13F2N3O2S and a molecular weight of 421.43 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772747
Molecular FormulaC22H13F2N3O2S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3C(F)F)sc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C22H13F2N3O2S/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/h1-11,20H,(H,26,29)
InChIKeyOPMWWQZJZBYYGM-UHFFFAOYSA-N
XLogP4.89
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772747) is 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3C(F)F)sc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OPMWWQZJZBYYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O2S/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/h1-11,20H,(H,26,29).
What are the key properties of 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 421.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).