1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C19H21N5O4S2 — CID 167135910

About 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135910) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135910
• Molecular Formula: C19H21N5O4S2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.10
• IUPAC Name: 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: CC#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)sc21
• InChI: InChI=1S/C19H21N5O4S2/c1-4-5-8-23-17-14(9-15(29-17)30(27,28)21-19(2)6-7-19)16(25)24(18(23)26)12-13-10-20-22(3)11-13/h9-11,21H,6-8,12H2,1-3H3
• InChIKey: VHTLROCYTJIRTA-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 107.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135910) is 1-but-2-ynyl-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-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is CC#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)sc21.

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

The InChIKey is VHTLROCYTJIRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-4-5-8-23-17-14(9-15(29-17)30(27,28)21-19(2)6-7-19)16(25)24(18(23)26)12-13-10-20-22(3)11-13/h9-11,21H,6-8,12H2,1-3H3.

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

1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 447.54 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-2-ynyl-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).