6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C27H19ClF3N7O2S — CID 171902925

IUPAC6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCn4c(nnc4C(F)(F)F)C3)cc12
InChIInChI=1S/C27H19ClF3N7O2S/c28-18-4-2-1-3-16(18)21-10-19-23(41-21)24(39)38(26(40)33-19)20-12-32-11-14-5-6-15(9-17(14)20)36-7-8-37-22(13-36)34-35-25(37)27(29,30)31/h1-6,9-12,19,23H,7-8,13H2,(H,33,40)
InChIKeyZLJMXYYYHOJHPQ-UHFFFAOYSA-N
MW598.01 g/mol
LogP5.10
Rot. Bonds3

About 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902925) has the molecular formula C27H19ClF3N7O2S and a molecular weight of 598.01 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902925
Molecular FormulaC27H19ClF3N7O2S
Molecular Weight598.01 g/mol
Exact Mass597.10
IUPAC Name6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCn4c(nnc4C(F)(F)F)C3)cc12
InChIInChI=1S/C27H19ClF3N7O2S/c28-18-4-2-1-3-16(18)21-10-19-23(41-21)24(39)38(26(40)33-19)20-12-32-11-14-5-6-15(9-17(14)20)36-7-8-37-22(13-36)34-35-25(37)27(29,30)31/h1-6,9-12,19,23H,7-8,13H2,(H,33,40)
InChIKeyZLJMXYYYHOJHPQ-UHFFFAOYSA-N
XLogP5.10
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]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-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902925) is 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCn4c(nnc4C(F)(F)F)C3)cc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZLJMXYYYHOJHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N7O2S/c28-18-4-2-1-3-16(18)21-10-19-23(41-21)24(39)38(26(40)33-19)20-12-32-11-14-5-6-15(9-17(14)20)36-7-8-37-22(13-36)34-35-25(37)27(29,30)31/h1-6,9-12,19,23H,7-8,13H2,(H,33,40).
What are the key properties of 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 598.01 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).