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

C23H30N6O5S2 — CID 167135816

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

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135816) has the molecular formula C23H30N6O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135816
• Molecular Formula: C23H30N6O5S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: CCC(=O)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)CC1
• InChI: InChI=1S/C23H30N6O5S2/c1-4-18(30)27-9-5-16(6-10-27)29-21-17(11-19(35-21)36(33,34)25-23(2)7-8-23)20(31)28(22(29)32)14-15-12-24-26(3)13-15/h11-13,16,25H,4-10,14H2,1-3H3
• InChIKey: OIGYJQSWLJKAEJ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 128.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	1.41
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-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135816) is N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)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-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide is CCC(=O)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)CC1.

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

The InChIKey is OIGYJQSWLJKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5S2/c1-4-18(30)27-9-5-16(6-10-27)29-21-17(11-19(35-21)36(33,34)25-23(2)7-8-23)20(31)28(22(29)32)14-15-12-24-26(3)13-15/h11-13,16,25H,4-10,14H2,1-3H3.

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

N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 534.66 g/mol, XLogP of 1.41, 7 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-(1-propanoylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).