6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C28H19ClN6O2S — CID 171902706

IUPAC6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cn2ncnc12
InChIInChI=1S/C28H19ClN6O2S/c1-15-9-17(13-34-26(15)31-14-32-34)19-7-4-8-20(29)24(19)23-10-21-25(38-23)27(36)35(28(37)33-21)22-12-30-11-16-5-2-3-6-18(16)22/h2-14,21,25H,1H3,(H,33,37)
InChIKeyQIZHLZQQTFGQFX-UHFFFAOYSA-N
MW539.02 g/mol
LogP5.49
Rot. Bonds3

About 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902706) has the molecular formula C28H19ClN6O2S and a molecular weight of 539.02 g/mol. Its IUPAC name is 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902706
Molecular FormulaC28H19ClN6O2S
Molecular Weight539.02 g/mol
Exact Mass538.10
IUPAC Name6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cn2ncnc12
InChIInChI=1S/C28H19ClN6O2S/c1-15-9-17(13-34-26(15)31-14-32-34)19-7-4-8-20(29)24(19)23-10-21-25(38-23)27(36)35(28(37)33-21)22-12-30-11-16-5-2-3-6-18(16)22/h2-14,21,25H,1H3,(H,33,37)
InChIKeyQIZHLZQQTFGQFX-UHFFFAOYSA-N
XLogP5.49
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-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-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902706) is 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)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-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc(-c2cccc(Cl)c2C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)cn2ncnc12.
What is the InChIKey of 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QIZHLZQQTFGQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O2S/c1-15-9-17(13-34-26(15)31-14-32-34)19-7-4-8-20(29)24(19)23-10-21-25(38-23)27(36)35(28(37)33-21)22-12-30-11-16-5-2-3-6-18(16)22/h2-14,21,25H,1H3,(H,33,37).
What are the key properties of 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 539.02 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).