6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C26H19ClF2N4O2S — CID 171902819

About 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902819) has the molecular formula C26H19ClF2N4O2S and a molecular weight of 524.98 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171902819
• Molecular Formula: C26H19ClF2N4O2S
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.09
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC4C(C3)C4(F)F)cc12
• InChI: InChI=1S/C26H19ClF2N4O2S/c27-19-4-2-1-3-15(19)22-8-20-23(36-22)24(34)33(25(35)31-20)21-10-30-9-13-5-6-14(7-16(13)21)32-11-17-18(12-32)26(17,28)29/h1-10,17-18,20,23H,11-12H2,(H,31,35)
• InChIKey: DYNJVVPHGVMONN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902819) is 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC4C(C3)C4(F)F)cc12.

What is the InChIKey of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is DYNJVVPHGVMONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O2S/c27-19-4-2-1-3-15(19)22-8-20-23(36-22)24(34)33(25(35)31-20)21-10-30-9-13-5-6-14(7-16(13)21)32-11-17-18(12-32)26(17,28)29/h1-10,17-18,20,23H,11-12H2,(H,31,35).

What are the key properties of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chlorophenyl)-3-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 524.98 g/mol, XLogP of 5.17, 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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).