1-[3-(dimethylamino)propyl]-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

C20H28N5O4S3+ — CID 171663932

IUPAC1-[3-(dimethylamino)propyl]-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+](CCCN(C)C)C2=O)s1
InChIInChI=1S/C20H28N5O4S3/c1-13-21-11-14(30-13)12-25-17(26)15-10-16(32(28,29)22-20(2)6-7-20)31-18(15)24(19(25)27)9-5-8-23(3)4/h10-11,15,22H,5-9,12H2,1-4H3/q+1
InChIKeySUGNJHXBVGQOAM-UHFFFAOYSA-N
MW498.68 g/mol
LogP1.95
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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 171663932) has the molecular formula C20H28N5O4S3+ and a molecular weight of 498.68 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 CID171663932
Molecular FormulaC20H28N5O4S3+
Molecular Weight498.68 g/mol
Exact Mass498.13
IUPAC Name1-[3-(dimethylamino)propyl]-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+](CCCN(C)C)C2=O)s1
InChIInChI=1S/C20H28N5O4S3/c1-13-21-11-14(30-13)12-25-17(26)15-10-16(32(28,29)22-20(2)6-7-20)31-18(15)24(19(25)27)9-5-8-23(3)4/h10-11,15,22H,5-9,12H2,1-4H3/q+1
InChIKeySUGNJHXBVGQOAM-UHFFFAOYSA-N
XLogP1.95
TPSA102.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-(dimethylamino)propyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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 171663932) is 1-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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(C)C)C2=O)s1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-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 SUGNJHXBVGQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O4S3/c1-13-21-11-14(30-13)12-25-17(26)15-10-16(32(28,29)22-20(2)6-7-20)31-18(15)24(19(25)27)9-5-8-23(3)4/h10-11,15,22H,5-9,12H2,1-4H3/q+1.
What are the key properties of 1-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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 498.68 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-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 171663932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).