N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide

C21H27N4O5S3+ — CID 171663938

About N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (PubChem CID 171663938) has the molecular formula C21H27N4O5S3+ and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
• PubChem CID: 171663938
• Molecular Formula: C21H27N4O5S3+
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.11
• IUPAC Name: N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
• SMILES: Cc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCOCC3)C2=O)s1
• InChI: InChI=1S/C21H27N4O5S3/c1-13-22-10-15(31-13)12-24-18(26)16-9-17(33(28,29)23-21(2)5-6-21)32-19(16)25(20(24)27)11-14-3-7-30-8-4-14/h9-10,14,16,23H,3-8,11-12H2,1-2H3/q+1
• InChIKey: BSLGNNWHYMYSDI-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?

The IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (CID 171663938) is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?

The canonical SMILES for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is Cc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCOCC3)C2=O)s1.

What is the InChIKey of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?

The InChIKey is BSLGNNWHYMYSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O5S3/c1-13-22-10-15(31-13)12-24-18(26)16-9-17(33(28,29)23-21(2)5-6-21)32-19(16)25(20(24)27)11-14-3-7-30-8-4-14/h9-10,14,16,23H,3-8,11-12H2,1-2H3/q+1.

What are the key properties of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide has a molecular weight of 511.67 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is sourced from PubChem (CID 171663938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).