1-[2-(azetidin-3-yloxy)ethyl]-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

C20H26N5O5S3+ — CID 171663931

IUPAC1-[2-(azetidin-3-yloxy)ethyl]-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
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CCOC3CNC3)C2=O)s1
InChIInChI=1S/C20H26N5O5S3/c1-12-22-10-14(31-12)11-25-17(26)15-7-16(33(28,29)23-20(2)3-4-20)32-18(15)24(19(25)27)5-6-30-13-8-21-9-13/h7,10,13,15,21,23H,3-6,8-9,11H2,1-2H3/q+1
InChIKeyHQYFBQAOIIOCFR-UHFFFAOYSA-N
MW512.66 g/mol
LogP0.99
Rot. Bonds9

About 1-[2-(azetidin-3-yloxy)ethyl]-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-[2-(azetidin-3-yloxy)ethyl]-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 171663931) has the molecular formula C20H26N5O5S3+ and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yloxy)ethyl]-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 Name1-[2-(azetidin-3-yloxy)ethyl]-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 CID171663931
Molecular FormulaC20H26N5O5S3+
Molecular Weight512.66 g/mol
Exact Mass512.11
IUPAC Name1-[2-(azetidin-3-yloxy)ethyl]-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
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CCOC3CNC3)C2=O)s1
InChIInChI=1S/C20H26N5O5S3/c1-12-22-10-14(31-12)11-25-17(26)15-7-16(33(28,29)23-20(2)3-4-20)32-18(15)24(19(25)27)5-6-30-13-8-21-9-13/h7,10,13,15,21,23H,3-6,8-9,11H2,1-2H3/q+1
InChIKeyHQYFBQAOIIOCFR-UHFFFAOYSA-N
XLogP0.99
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-yloxy)ethyl]-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-[2-(azetidin-3-yloxy)ethyl]-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 171663931) is 1-[2-(azetidin-3-yloxy)ethyl]-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-[2-(azetidin-3-yloxy)ethyl]-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-[2-(azetidin-3-yloxy)ethyl]-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+](CCOC3CNC3)C2=O)s1.
What is the InChIKey of 1-[2-(azetidin-3-yloxy)ethyl]-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 HQYFBQAOIIOCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N5O5S3/c1-12-22-10-14(31-12)11-25-17(26)15-7-16(33(28,29)23-20(2)3-4-20)32-18(15)24(19(25)27)5-6-30-13-8-21-9-13/h7,10,13,15,21,23H,3-6,8-9,11H2,1-2H3/q+1.
What are the key properties of 1-[2-(azetidin-3-yloxy)ethyl]-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-[2-(azetidin-3-yloxy)ethyl]-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 512.66 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yloxy)ethyl]-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 171663931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).