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

C22H28N3O3S+ — CID 75256017

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(CCCC)C2=O)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-5-7-16-8-10-17(11-9-16)23-19(26)15-25-18-12-14-29-20(18)21(27)24(22(25)28)13-6-4-2/h8-12,14,20H,3-7,13,15H2,1-2H3/p+1
InChIKeyRWQQOOZVEWDVJV-UHFFFAOYSA-O
MW414.55 g/mol
LogP3.81
Rot. Bonds9

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

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide (PubChem CID 75256017) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide
PubChem CID75256017
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(CCCC)C2=O)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-5-7-16-8-10-17(11-9-16)23-19(26)15-25-18-12-14-29-20(18)21(27)24(22(25)28)13-6-4-2/h8-12,14,20H,3-7,13,15H2,1-2H3/p+1
InChIKeyRWQQOOZVEWDVJV-UHFFFAOYSA-O
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 75256026
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide
CID 75256025
N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255543
2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 75255558
N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255647
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
N-(4-butylphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 78808991
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
N-(4-butylphenyl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46922573
N-(4-butylphenyl)-2-(methoxymethyl)morpholine-4-carboxamide
CID 71992880
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144

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-(4-butylphenyl)acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide (CID 75256017) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide is CCCCc1ccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(CCCC)C2=O)cc1.
What is the InChIKey of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide?
The InChIKey is RWQQOOZVEWDVJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-3-5-7-16-8-10-17(11-9-16)23-19(26)15-25-18-12-14-29-20(18)21(27)24(22(25)28)13-6-4-2/h8-12,14,20H,3-7,13,15H2,1-2H3/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-(4-butylphenyl)acetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide has a molecular weight of 414.55 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 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-(4-butylphenyl)acetamide is sourced from PubChem (CID 75256017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).