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

C20H25N4O5S3+ — CID 171663939

IUPACN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCCO3)C2=O)s1
InChIInChI=1S/C20H25N4O5S3/c1-12-21-9-14(30-12)11-23-17(25)15-8-16(32(27,28)22-20(2)5-6-20)31-18(15)24(19(23)26)10-13-4-3-7-29-13/h8-9,13,15,22H,3-7,10-11H2,1-2H3/q+1
InChIKeyJKYUNBXIERDZMD-UHFFFAOYSA-N
MW497.64 g/mol
LogP2.18
Rot. Bonds7

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

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (PubChem CID 171663939) has the molecular formula C20H25N4O5S3+ and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
PubChem CID171663939
Molecular FormulaC20H25N4O5S3+
Molecular Weight497.64 g/mol
Exact Mass497.10
IUPAC NameN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCCO3)C2=O)s1
InChIInChI=1S/C20H25N4O5S3/c1-12-21-9-14(30-12)11-23-17(25)15-8-16(32(27,28)22-20(2)5-6-20)31-18(15)24(19(23)26)10-13-4-3-7-29-13/h8-9,13,15,22H,3-7,10-11H2,1-2H3/q+1
InChIKeyJKYUNBXIERDZMD-UHFFFAOYSA-N
XLogP2.18
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-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]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (CID 171663939) is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-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]-2,4-dioxo-1-(oxolan-2-ylmethyl)-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]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is Cc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCCO3)C2=O)s1.
What is the InChIKey of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The InChIKey is JKYUNBXIERDZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O5S3/c1-12-21-9-14(30-12)11-23-17(25)15-8-16(32(27,28)22-20(2)5-6-20)31-18(15)24(19(23)26)10-13-4-3-7-29-13/h8-9,13,15,22H,3-7,10-11H2,1-2H3/q+1.
What are the key properties of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide has a molecular weight of 497.64 g/mol, XLogP of 2.18, 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]-2,4-dioxo-1-(oxolan-2-ylmethyl)-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is sourced from PubChem (CID 171663939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).