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

C19H14ClN5O2S — CID 171903060

IUPAC6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1ncc2c(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)cncc21
InChIInChI=1S/C19H14ClN5O2S/c1-24-14-8-21-9-15(11(14)7-22-24)25-18(26)17-13(23-19(25)27)6-16(28-17)10-4-2-3-5-12(10)20/h2-9,13,17H,1H3,(H,23,27)
InChIKeyRIMHFZUOPPSIEI-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.20
Rot. Bonds2

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

6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903060) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(1-methylpyrazolo[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-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903060
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1ncc2c(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)cncc21
InChIInChI=1S/C19H14ClN5O2S/c1-24-14-8-21-9-15(11(14)7-22-24)25-18(26)17-13(23-19(25)27)6-16(28-17)10-4-2-3-5-12(10)20/h2-9,13,17H,1H3,(H,23,27)
InChIKeyRIMHFZUOPPSIEI-UHFFFAOYSA-N
XLogP3.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chlorophenyl)-3-(1-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903060) is 6-(2-chlorophenyl)-3-(1-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cn1ncc2c(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)cncc21.
What is the InChIKey of 6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RIMHFZUOPPSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c1-24-14-8-21-9-15(11(14)7-22-24)25-18(26)17-13(23-19(25)27)6-16(28-17)10-4-2-3-5-12(10)20/h2-9,13,17H,1H3,(H,23,27).
What are the key properties of 6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 411.87 g/mol, XLogP of 3.20, 2 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-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).