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

C19H23N4O4S3+ — CID 171663926

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

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (PubChem CID 171663926) has the molecular formula C19H23N4O4S3+ and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
• PubChem CID: 171663926
• Molecular Formula: C19H23N4O4S3+
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.09
• IUPAC Name: 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-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+](CC3CC3)C2=O)s1
• InChI: InChI=1S/C19H23N4O4S3/c1-11-20-8-13(28-11)10-22-16(24)14-7-15(30(26,27)21-19(2)5-6-19)29-17(14)23(18(22)25)9-12-3-4-12/h7-8,12,14,21H,3-6,9-10H2,1-2H3/q+1
• InChIKey: PZUZDMFWNHUUNO-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 99.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (CID 171663926) is 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

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

The canonical SMILES for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-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+](CC3CC3)C2=O)s1.

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

The InChIKey is PZUZDMFWNHUUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N4O4S3/c1-11-20-8-13(28-11)10-22-16(24)14-7-15(30(26,27)21-19(2)5-6-19)29-17(14)23(18(22)25)9-12-3-4-12/h7-8,12,14,21H,3-6,9-10H2,1-2H3/q+1.

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

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide has a molecular weight of 467.62 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is sourced from PubChem (CID 171663926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).