N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide

C24H22F3N5O5S — CID 90456307

About N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90456307) has the molecular formula C24H22F3N5O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90456307
• Molecular Formula: C24H22F3N5O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1c(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)C3)cc(NC(=O)c2cccc(C(F)(F)F)c2)c[n+]1[O-]
• InChI: InChI=1S/C24H22F3N5O5S/c1-14-18(10-17(11-32(14)34)28-23(33)15-3-2-4-16(9-15)24(25,26)27)21-29-20-13-38(35,36)12-19(20)22(30-21)31-5-7-37-8-6-31/h2-4,9-11H,5-8,12-13H2,1H3,(H,28,33)
• InChIKey: TWXVUSFQVYIQDU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 128.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide (CID 90456307) is N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide is Cc1c(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)C3)cc(NC(=O)c2cccc(C(F)(F)F)c2)c[n+]1[O-].

What is the InChIKey of N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is TWXVUSFQVYIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5S/c1-14-18(10-17(11-32(14)34)28-23(33)15-3-2-4-16(9-15)24(25,26)27)21-29-20-13-38(35,36)12-19(20)22(30-21)31-5-7-37-8-6-31/h2-4,9-11H,5-8,12-13H2,1H3,(H,28,33).

What are the key properties of N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide?

N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 549.53 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).