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

C25H19ClF2N4O2S — CID 171903001

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCC(F)(F)C3)cc12
InChIInChI=1S/C25H19ClF2N4O2S/c26-18-4-2-1-3-16(18)21-10-19-22(35-21)23(33)32(24(34)30-19)20-12-29-11-14-5-6-15(9-17(14)20)31-8-7-25(27,28)13-31/h1-6,9-12,19,22H,7-8,13H2,(H,30,34)
InChIKeyMAJBBPYJDCNNHL-UHFFFAOYSA-N
MW512.97 g/mol
LogP5.31
Rot. Bonds3

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

6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903001) has the molecular formula C25H19ClF2N4O2S and a molecular weight of 512.97 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903001
Molecular FormulaC25H19ClF2N4O2S
Molecular Weight512.97 g/mol
Exact Mass512.09
IUPAC Name6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCC(F)(F)C3)cc12
InChIInChI=1S/C25H19ClF2N4O2S/c26-18-4-2-1-3-16(18)21-10-19-22(35-21)23(33)32(24(34)30-19)20-12-29-11-14-5-6-15(9-17(14)20)31-8-7-25(27,28)13-31/h1-6,9-12,19,22H,7-8,13H2,(H,30,34)
InChIKeyMAJBBPYJDCNNHL-UHFFFAOYSA-N
XLogP5.31
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903001) is 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCC(F)(F)C3)cc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MAJBBPYJDCNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N4O2S/c26-18-4-2-1-3-16(18)21-10-19-22(35-21)23(33)32(24(34)30-19)20-12-29-11-14-5-6-15(9-17(14)20)31-8-7-25(27,28)13-31/h1-6,9-12,19,22H,7-8,13H2,(H,30,34).
What are the key properties of 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 512.97 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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