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

C22H28N3O3S+ — CID 75255558

IUPAC2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)NCCCc2ccccc2)C1=O
InChIInChI=1S/C22H27N3O3S/c1-16(2)10-13-24-21(27)20-18(11-14-29-20)25(22(24)28)15-19(26)23-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,16,20H,6,9-10,12-13,15H2,1-2H3/p+1
InChIKeyASXRTZLSKTUZEZ-UHFFFAOYSA-O
MW414.55 g/mol
LogP2.83
Rot. Bonds9

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

2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 75255558) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID75255558
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)NCCCc2ccccc2)C1=O
InChIInChI=1S/C22H27N3O3S/c1-16(2)10-13-24-21(27)20-18(11-14-29-20)25(22(24)28)15-19(26)23-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,16,20H,6,9-10,12-13,15H2,1-2H3/p+1
InChIKeyASXRTZLSKTUZEZ-UHFFFAOYSA-O
XLogP2.83
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.83
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-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 75284291
N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255519
N'-(3-methylbutyl)-N-(3-phenylpropyl)propanediamide
CID 108951176
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
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(3-methylbutyl)propanamide
CID 73258555
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(3-phenylpropyl)acetamide
CID 110703494
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
2-[3-hydroxybutyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 115665779
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
2-(2-methylpyridin-1-ium-1-yl)-N-(3-phenylpropyl)acetamide
CID 8826993
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide (CID 75255558) is 2-[3-(3-methylbutyl)-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-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide is CC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)NCCCc2ccccc2)C1=O.
What is the InChIKey of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is ASXRTZLSKTUZEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-16(2)10-13-24-21(27)20-18(11-14-29-20)25(22(24)28)15-19(26)23-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,16,20H,6,9-10,12-13,15H2,1-2H3/p+1.
What are the key properties of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide?
2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 414.55 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 75255558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).