2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide

C19H28N3O3S+ — CID 75255971

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)N(C)C2CCCCC2)C1=O
InChIInChI=1S/C19H28N3O3S/c1-3-4-11-21-18(24)17-15(10-12-26-17)22(19(21)25)13-16(23)20(2)14-8-6-5-7-9-14/h10,12,14,17H,3-9,11,13H2,1-2H3/q+1
InChIKeyAAODFGVXNOJXSW-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.62
Rot. Bonds6

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

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide (PubChem CID 75255971) has the molecular formula C19H28N3O3S+ and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide
PubChem CID75255971
Molecular FormulaC19H28N3O3S+
Molecular Weight378.52 g/mol
Exact Mass378.18
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)N(C)C2CCCCC2)C1=O
InChIInChI=1S/C19H28N3O3S/c1-3-4-11-21-18(24)17-15(10-12-26-17)22(19(21)25)13-16(23)20(2)14-8-6-5-7-9-14/h10,12,14,17H,3-9,11,13H2,1-2H3/q+1
InChIKeyAAODFGVXNOJXSW-UHFFFAOYSA-N
XLogP2.62
TPSA60.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide (CID 75255971) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide is CCCCN1C(=O)C2SC=CC2=[N+](CC(=O)N(C)C2CCCCC2)C1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide?
The InChIKey is AAODFGVXNOJXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3O3S/c1-3-4-11-21-18(24)17-15(10-12-26-17)22(19(21)25)13-16(23)20(2)14-8-6-5-7-9-14/h10,12,14,17H,3-9,11,13H2,1-2H3/q+1.
What are the key properties of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-cyclohexyl-N-methylacetamide has a molecular weight of 378.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 75255971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).