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

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

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Related Compounds

2,2-dimethyl-6-(pyridin-4-yl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66743771
1,2,2-trimethyl-6-(pyridin-4-yl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66743809
2-methyl-6-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66743837
6'-(pyridin-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
CID 66744214
2-ethyl-2-methyl-6-(pyridin-4-yl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66744243
6-pyridin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 145965092
3-benzyl-2,2-dimethyl-6-pyridin-4-yl-1H-thieno[3,2-d]pyrimidin-4-one
CID 145976093
2,2,3-trimethyl-6-pyridin-4-yl-1H-thieno[3,2-d]pyrimidin-4-one
CID 145976601
2-[4-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 12004526
3-Phenyl-2-(5-pyridin-2-ylthiophen-2-yl)-1,2-dihydroquinazolin-4-one
CID 71625651
2-(5-Methylthiophen-2-yl)-3-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 71625881
US20250195508, Name TL5-139
CID 169174331

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).