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

C25H17ClF4N4O3S — CID 171902816

IUPAC6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC(F)(F)OC(F)(F)C3)cc12
InChIInChI=1S/C25H17ClF4N4O3S/c26-17-4-2-1-3-15(17)20-8-18-21(38-20)22(35)34(23(36)32-18)19-10-31-9-13-5-6-14(7-16(13)19)33-11-24(27,28)37-25(29,30)12-33/h1-10,18,21H,11-12H2,(H,32,36)
InChIKeyQNRUQCOFOYSOOF-UHFFFAOYSA-N
MW564.95 g/mol
LogP5.49
Rot. Bonds3

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

6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902816) has the molecular formula C25H17ClF4N4O3S and a molecular weight of 564.95 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902816
Molecular FormulaC25H17ClF4N4O3S
Molecular Weight564.95 g/mol
Exact Mass564.06
IUPAC Name6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC(F)(F)OC(F)(F)C3)cc12
InChIInChI=1S/C25H17ClF4N4O3S/c26-17-4-2-1-3-15(17)20-8-18-21(38-20)22(35)34(23(36)32-18)19-10-31-9-13-5-6-14(7-16(13)19)33-11-24(27,28)37-25(29,30)12-33/h1-10,18,21H,11-12H2,(H,32,36)
InChIKeyQNRUQCOFOYSOOF-UHFFFAOYSA-N
XLogP5.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-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-(2,2,6,6-tetrafluoromorpholin-4-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-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902816) is 6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-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-(2,2,6,6-tetrafluoromorpholin-4-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-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC(F)(F)OC(F)(F)C3)cc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QNRUQCOFOYSOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N4O3S/c26-17-4-2-1-3-15(17)20-8-18-21(38-20)22(35)34(23(36)32-18)19-10-31-9-13-5-6-14(7-16(13)19)33-11-24(27,28)37-25(29,30)12-33/h1-10,18,21H,11-12H2,(H,32,36).
What are the key properties of 6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 564.95 g/mol, XLogP of 5.49, 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-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).