1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C22H24FN5O4S2 — CID 167135812

About 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135812) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135812
• Molecular Formula: C22H24FN5O4S2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: CC1CC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)=CC=C1F
• InChI: InChI=1S/C22H24FN5O4S2/c1-13-8-15(4-5-17(13)23)28-20-16(9-18(33-20)34(31,32)25-22(2)6-7-22)19(29)27(21(28)30)12-14-10-24-26(3)11-14/h4-5,9-11,13,25H,6-8,12H2,1-3H3
• InChIKey: XYYZANKGYGICIW-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 107.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135812) is 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is CC1CC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)=CC=C1F.

What is the InChIKey of 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is XYYZANKGYGICIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-13-8-15(4-5-17(13)23)28-20-16(9-18(33-20)34(31,32)25-22(2)6-7-22)19(29)27(21(28)30)12-14-10-24-26(3)11-14/h4-5,9-11,13,25H,6-8,12H2,1-3H3.

What are the key properties of 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 505.60 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).