N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide

C23H22F3N5O5S2 — CID 167135931

About N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135931) has the molecular formula C23H22F3N5O5S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135931
• Molecular Formula: C23H22F3N5O5S2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.10
• IUPAC Name: N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(Cc3ccc(OC(F)(F)F)cc3)c2=O)cn1
• InChI: InChI=1S/C23H22F3N5O5S2/c1-22(7-8-22)28-38(34,35)18-9-17-19(32)30(13-15-10-27-29(2)11-15)21(33)31(20(17)37-18)12-14-3-5-16(6-4-14)36-23(24,25)26/h3-6,9-11,28H,7-8,12-13H2,1-2H3
• InChIKey: IFYKNPOHUUPNEJ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 117.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135931) is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(Cc3ccc(OC(F)(F)F)cc3)c2=O)cn1.

What is the InChIKey of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is IFYKNPOHUUPNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5S2/c1-22(7-8-22)28-38(34,35)18-9-17-19(32)30(13-15-10-27-29(2)11-15)21(33)31(20(17)37-18)12-14-3-5-16(6-4-14)36-23(24,25)26/h3-6,9-11,28H,7-8,12-13H2,1-2H3.

What are the key properties of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide?

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 569.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).