N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C23H28N6O4S3 — CID 164550024

About N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 164550024) has the molecular formula C23H28N6O4S3 and a molecular weight of 548.72 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 164550024
• Molecular Formula: C23H28N6O4S3
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(Cc3cc(C(C)C)nn3C)c2=O)s1
• InChI: InChI=1S/C23H28N6O4S3/c1-13(2)18-8-15(27(5)25-18)11-29-21-17(9-19(35-21)36(32,33)26-23(4)6-7-23)20(30)28(22(29)31)12-16-10-24-14(3)34-16/h8-10,13,26H,6-7,11-12H2,1-5H3
• InChIKey: WUGWDLLVYZQUBG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 164550024) is N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(Cc3cc(C(C)C)nn3C)c2=O)s1.

What is the InChIKey of N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is WUGWDLLVYZQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S3/c1-13(2)18-8-15(27(5)25-18)11-29-21-17(9-19(35-21)36(32,33)26-23(4)6-7-23)20(30)28(22(29)31)12-16-10-24-14(3)34-16/h8-10,13,26H,6-7,11-12H2,1-5H3.

What are the key properties of N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 548.72 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylcyclopropyl)-1-[(1-methyl-3-propan-2-ylpyrazol-5-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 164550024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).