2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide

C21H26N3O3S+ — CID 75284291

IUPAC2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCC(C)CN1C(=O)C2SC=CC2=[N+](CC(=O)NCCCc2ccccc2)C1=O
InChIInChI=1S/C21H25N3O3S/c1-15(2)13-24-20(26)19-17(10-12-28-19)23(21(24)27)14-18(25)22-11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12,15,19H,6,9,11,13-14H2,1-2H3/p+1
InChIKeyBAYPXZKDXWOQNV-UHFFFAOYSA-O
MW400.52 g/mol
LogP2.44
Rot. Bonds8

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

2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 75284291) has the molecular formula C21H26N3O3S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID75284291
Molecular FormulaC21H26N3O3S+
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCC(C)CN1C(=O)C2SC=CC2=[N+](CC(=O)NCCCc2ccccc2)C1=O
InChIInChI=1S/C21H25N3O3S/c1-15(2)13-24-20(26)19-17(10-12-28-19)23(21(24)27)14-18(25)22-11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12,15,19H,6,9,11,13-14H2,1-2H3/p+1
InChIKeyBAYPXZKDXWOQNV-UHFFFAOYSA-O
XLogP2.44
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 75255558
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-3-yl]acetamide
CID 73326985
N'-(3-methylbutyl)-N-(3-phenylpropyl)propanediamide
CID 108951176
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
2-(2-methylpyridin-1-ium-1-yl)-N-(3-phenylpropyl)acetamide
CID 8826993
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16985994
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(3-phenylpropyl)acetamide
CID 110703494
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(3-phenylpropyl)acetamide
CID 27667764
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(3-phenylpropyl)acetamide
CID 46594520

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide (CID 75284291) is 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide is CC(C)CN1C(=O)C2SC=CC2=[N+](CC(=O)NCCCc2ccccc2)C1=O.
What is the InChIKey of 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is BAYPXZKDXWOQNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O3S/c1-15(2)13-24-20(26)19-17(10-12-28-19)23(21(24)27)14-18(25)22-11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12,15,19H,6,9,11,13-14H2,1-2H3/p+1.
What are the key properties of 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 400.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 75284291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).