2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

C21H26N3O6S+ — CID 75256009

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H25N3O6S/c1-5-6-8-23-20(26)19-14(7-9-31-19)24(21(23)27)12-17(25)22-13-10-15(28-2)18(30-4)16(11-13)29-3/h7,9-11,19H,5-6,8,12H2,1-4H3/p+1
InChIKeyKWYGSXNKLALOQT-UHFFFAOYSA-O
MW448.52 g/mol
LogP2.50
Rot. Bonds9

About 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 75256009) has the molecular formula C21H26N3O6S+ and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID75256009
Molecular FormulaC21H26N3O6S+
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H25N3O6S/c1-5-6-8-23-20(26)19-14(7-9-31-19)24(21(23)27)12-17(25)22-13-10-15(28-2)18(30-4)16(11-13)29-3/h7,9-11,19H,5-6,8,12H2,1-4H3/p+1
InChIKeyKWYGSXNKLALOQT-UHFFFAOYSA-O
XLogP2.50
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 75256009) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is CCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)C1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is KWYGSXNKLALOQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O6S/c1-5-6-8-23-20(26)19-14(7-9-31-19)24(21(23)27)12-17(25)22-13-10-15(28-2)18(30-4)16(11-13)29-3/h7,9-11,19H,5-6,8,12H2,1-4H3/p+1.
What are the key properties of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 448.52 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 75256009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).