6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C27H23ClN4O5S — CID 171903133

About 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903133) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903133
• Molecular Formula: C27H23ClN4O5S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.11
• IUPAC Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6C(=O)COC[C@@H]6C)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C27H23ClN4O5S/c1-14-12-37-13-24(33)31(14)16-4-3-15-10-29-11-22(18(15)7-16)32-26(34)25-21(30-27(32)35)9-23(38-25)19-8-17(36-2)5-6-20(19)28/h3-11,14,21,25H,12-13H2,1-2H3,(H,30,35)/t14-,21?,25?/m0/s1
• InChIKey: QOOLGFGMLPRFSR-QRAYPPNBSA-N
• XLogP: 4.23
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903133) is 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-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-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6C(=O)COC[C@@H]6C)cc45)C(=O)C3S2)c1.

What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is QOOLGFGMLPRFSR-QRAYPPNBSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-14-12-37-13-24(33)31(14)16-4-3-15-10-29-11-22(18(15)7-16)32-26(34)25-21(30-27(32)35)9-23(38-25)19-8-17(36-2)5-6-20(19)28/h3-11,14,21,25H,12-13H2,1-2H3,(H,30,35)/t14-,21?,25?/m0/s1.

What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 551.02 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).