6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H13ClF3N5O2S — CID 171903061

IUPAC6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2c1cnn2CC(F)(F)F
InChIInChI=1S/C20H13ClF3N5O2S/c21-12-4-2-1-3-10(12)16-5-13-17(32-16)18(30)29(19(31)27-13)15-8-25-7-14-11(15)6-26-28(14)9-20(22,23)24/h1-8,13,17H,9H2,(H,27,31)
InChIKeyBRUJWCGSDDXJOR-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.23
Rot. Bonds3

About 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903061) has the molecular formula C20H13ClF3N5O2S and a molecular weight of 479.87 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903061
Molecular FormulaC20H13ClF3N5O2S
Molecular Weight479.87 g/mol
Exact Mass479.04
IUPAC Name6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2c1cnn2CC(F)(F)F
InChIInChI=1S/C20H13ClF3N5O2S/c21-12-4-2-1-3-10(12)16-5-13-17(32-16)18(30)29(19(31)27-13)15-8-25-7-14-11(15)6-26-28(14)9-20(22,23)24/h1-8,13,17H,9H2,(H,27,31)
InChIKeyBRUJWCGSDDXJOR-UHFFFAOYSA-N
XLogP4.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903061) is 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2c1cnn2CC(F)(F)F.
What is the InChIKey of 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BRUJWCGSDDXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2S/c21-12-4-2-1-3-10(12)16-5-13-17(32-16)18(30)29(19(31)27-13)15-8-25-7-14-11(15)6-26-28(14)9-20(22,23)24/h1-8,13,17H,9H2,(H,27,31).
What are the key properties of 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 479.87 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).