1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide

C22H23ClFN5O4S2 — CID 171663972

About 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide

1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 171663972) has the molecular formula C22H23ClFN5O4S2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 171663972
• Molecular Formula: C22H23ClFN5O4S2
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.09
• IUPAC Name: 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: Cn1cc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3N(Cc3ccc(F)c(Cl)c3)C2=O)cn1
• InChI: InChI=1S/C22H23ClFN5O4S2/c1-22(5-6-22)26-35(32,33)18-8-15-19(30)28(12-14-9-25-27(2)10-14)21(31)29(20(15)34-18)11-13-3-4-17(24)16(23)7-13/h3-4,7-10,15,20,26H,5-6,11-12H2,1-2H3
• InChIKey: JCOWPWDRYVSRQF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide (CID 171663972) is 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide is Cn1cc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3N(Cc3ccc(F)c(Cl)c3)C2=O)cn1.

What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is JCOWPWDRYVSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4S2/c1-22(5-6-22)26-35(32,33)18-8-15-19(30)28(12-14-9-25-27(2)10-14)21(31)29(20(15)34-18)11-13-3-4-17(24)16(23)7-13/h3-4,7-10,15,20,26H,5-6,11-12H2,1-2H3.

What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide?

1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 540.04 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 171663972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).