6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H13ClF3N3O3S — CID 171902932

IUPAC6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3cc(OC(F)(F)F)ccc3Cl)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C22H13ClF3N3O3S/c23-15-6-5-12(32-22(24,25)26)7-14(15)18-8-16-19(33-18)20(30)29(21(31)28-16)17-10-27-9-11-3-1-2-4-13(11)17/h1-10,16,19H,(H,28,31)
InChIKeyZUVZSUVLLOCIDT-UHFFFAOYSA-N
MW491.88 g/mol
LogP5.37
Rot. Bonds3

About 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902932) has the molecular formula C22H13ClF3N3O3S and a molecular weight of 491.88 g/mol. Its IUPAC name is 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902932
Molecular FormulaC22H13ClF3N3O3S
Molecular Weight491.88 g/mol
Exact Mass491.03
IUPAC Name6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3cc(OC(F)(F)F)ccc3Cl)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C22H13ClF3N3O3S/c23-15-6-5-12(32-22(24,25)26)7-14(15)18-8-16-19(33-18)20(30)29(21(31)28-16)17-10-27-9-11-3-1-2-4-13(11)17/h1-10,16,19H,(H,28,31)
InChIKeyZUVZSUVLLOCIDT-UHFFFAOYSA-N
XLogP5.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902932) is 6-[2-chloro-5-(trifluoromethoxy)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-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3cc(OC(F)(F)F)ccc3Cl)SC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZUVZSUVLLOCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O3S/c23-15-6-5-12(32-22(24,25)26)7-14(15)18-8-16-19(33-18)20(30)29(21(31)28-16)17-10-27-9-11-3-1-2-4-13(11)17/h1-10,16,19H,(H,28,31).
What are the key properties of 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 491.88 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).