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

C19H21BrN3O3S+ — CID 75255543

IUPACN-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H20BrN3O3S/c1-12(2)7-9-22-18(25)17-15(8-10-27-17)23(19(22)26)11-16(24)21-14-5-3-13(20)4-6-14/h3-6,8,10,12,17H,7,9,11H2,1-2H3/p+1
InChIKeyMLGGAYBPYQGCBO-UHFFFAOYSA-O
MW451.37 g/mol
LogP3.48
Rot. Bonds6

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

N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75255543) has the molecular formula C19H21BrN3O3S+ and a molecular weight of 451.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75255543
Molecular FormulaC19H21BrN3O3S+
Molecular Weight451.37 g/mol
Exact Mass450.05
IUPAC NameN-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H20BrN3O3S/c1-12(2)7-9-22-18(25)17-15(8-10-27-17)23(19(22)26)11-16(24)21-14-5-3-13(20)4-6-14/h3-6,8,10,12,17H,7,9,11H2,1-2H3/p+1
InChIKeyMLGGAYBPYQGCBO-UHFFFAOYSA-O
XLogP3.48
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.48
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-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 75255509
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(4-butylphenyl)acetamide
CID 75256017
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 75256026
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
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-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73451784
N'-(4-bromophenyl)-N-(3-methylbutyl)propanediamide
CID 108951809
N-(4-bromophenyl)-3-(3-methylbutylamino)propanamide
CID 109032040
(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid
CID 118279651
N-(4-bromophenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703549
N-(4-bromophenyl)-2-[3-methylbutyl(methylsulfonyl)amino]acetamide
CID 113153304
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75255543) is N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is MLGGAYBPYQGCBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrN3O3S/c1-12(2)7-9-22-18(25)17-15(8-10-27-17)23(19(22)26)11-16(24)21-14-5-3-13(20)4-6-14/h3-6,8,10,12,17H,7,9,11H2,1-2H3/p+1.
What are the key properties of N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 451.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75255543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).