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

C25H16ClN5O2S — CID 171902705

IUPAC6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3c(Cl)cccc3-c3ccnnc3)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C25H16ClN5O2S/c26-18-7-3-6-17(15-8-9-28-29-12-15)22(18)21-10-19-23(34-21)24(32)31(25(33)30-19)20-13-27-11-14-4-1-2-5-16(14)20/h1-13,19,23H,(H,30,33)
InChIKeyWIAWCCJKVFNAJA-UHFFFAOYSA-N
MW485.96 g/mol
LogP4.93
Rot. Bonds3

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

6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902705) has the molecular formula C25H16ClN5O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902705
Molecular FormulaC25H16ClN5O2S
Molecular Weight485.96 g/mol
Exact Mass485.07
IUPAC Name6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3c(Cl)cccc3-c3ccnnc3)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C25H16ClN5O2S/c26-18-7-3-6-17(15-8-9-28-29-12-15)22(18)21-10-19-23(34-21)24(32)31(25(33)30-19)20-13-27-11-14-4-1-2-5-16(14)20/h1-13,19,23H,(H,30,33)
InChIKeyWIAWCCJKVFNAJA-UHFFFAOYSA-N
XLogP4.93
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902705) is 6-(2-chloro-6-pyridazin-4-ylphenyl)-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-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3c(Cl)cccc3-c3ccnnc3)SC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WIAWCCJKVFNAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2S/c26-18-7-3-6-17(15-8-9-28-29-12-15)22(18)21-10-19-23(34-21)24(32)31(25(33)30-19)20-13-27-11-14-4-1-2-5-16(14)20/h1-13,19,23H,(H,30,33).
What are the key properties of 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 485.96 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-pyridazin-4-ylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).