1-(3-aminopropyl)-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

C18H24N5O4S3+ — CID 171663933

About 1-(3-aminopropyl)-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-(3-aminopropyl)-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 171663933) has the molecular formula C18H24N5O4S3+ and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-(3-aminopropyl)-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-(3-aminopropyl)-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: 171663933
• Molecular Formula: C18H24N5O4S3+
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.10
• IUPAC Name: 1-(3-aminopropyl)-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+](CCCN)C2=O)s1
• InChI: InChI=1S/C18H24N5O4S3/c1-11-20-9-12(28-11)10-23-15(24)13-8-14(30(26,27)21-18(2)4-5-18)29-16(13)22(17(23)25)7-3-6-19/h8-9,13,21H,3-7,10,19H2,1-2H3/q+1
• InChIKey: ZOHHLSUBJQPIGN-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
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 1-(3-aminopropyl)-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-(3-aminopropyl)-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 171663933) is 1-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-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+](CCCN)C2=O)s1.

What is the InChIKey of 1-(3-aminopropyl)-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 ZOHHLSUBJQPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O4S3/c1-11-20-9-12(28-11)10-23-15(24)13-8-14(30(26,27)21-18(2)4-5-18)29-16(13)22(17(23)25)7-3-6-19/h8-9,13,21H,3-7,10,19H2,1-2H3/q+1.

What are the key properties of 1-(3-aminopropyl)-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-(3-aminopropyl)-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 470.62 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminopropyl)-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 171663933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).