N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C27H20FN5O4S — CID 59298706

About N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 59298706) has the molecular formula C27H20FN5O4S and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
• PubChem CID: 59298706
• Molecular Formula: C27H20FN5O4S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
• SMILES: Nc1c(N2CCc3ccc(CNC(=O)c4nc5scc(-c6ccc(F)cc6)c5c(=O)[nH]4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C27H20FN5O4S/c28-17-5-3-15(4-6-17)18-12-38-27-19(18)25(36)31-24(32-27)26(37)30-10-13-1-2-14-7-8-33(11-16(14)9-13)21-20(29)22(34)23(21)35/h1-6,9,12H,7-8,10-11,29H2,(H,30,37)(H,31,32,36)
• InChIKey: NREAAXZAOSZVQI-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

The IUPAC name of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 59298706) is N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

The canonical SMILES for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is Nc1c(N2CCc3ccc(CNC(=O)c4nc5scc(-c6ccc(F)cc6)c5c(=O)[nH]4)cc3C2)c(=O)c1=O.

What is the InChIKey of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

The InChIKey is NREAAXZAOSZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O4S/c28-17-5-3-15(4-6-17)18-12-38-27-19(18)25(36)31-24(32-27)26(37)30-10-13-1-2-14-7-8-33(11-16(14)9-13)21-20(29)22(34)23(21)35/h1-6,9,12H,7-8,10-11,29H2,(H,30,37)(H,31,32,36).

What are the key properties of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 59298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).