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

C18H18F2N3O3S+ — CID 75284273

IUPACN-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCC(C)CN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H17F2N3O3S/c1-10(2)8-23-17(25)16-14(5-6-27-16)22(18(23)26)9-15(24)21-13-4-3-11(19)7-12(13)20/h3-7,10,16H,8-9H2,1-2H3/p+1
InChIKeyAVBUNXGKAQGIFT-UHFFFAOYSA-O
MW394.42 g/mol
LogP2.60
Rot. Bonds5

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

N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75284273) has the molecular formula C18H18F2N3O3S+ and a molecular weight of 394.42 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75284273
Molecular FormulaC18H18F2N3O3S+
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCC(C)CN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H17F2N3O3S/c1-10(2)8-23-17(25)16-14(5-6-27-16)22(18(23)26)9-15(24)21-13-4-3-11(19)7-12(13)20/h3-7,10,16H,8-9H2,1-2H3/p+1
InChIKeyAVBUNXGKAQGIFT-UHFFFAOYSA-O
XLogP2.60
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.60
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-(2-chloro-5-fluorophenyl)acetamide
CID 75256025
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 53367419
N-(2,4-difluorophenyl)-2-[(4R)-3-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51611036
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904514
1-chloropropan-2-yl N-(2,4-difluorophenyl)carbamate
CID 107896058
N-(2,4-difluorophenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119673290
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353461
2-(4-aminobutan-2-ylsulfanyl)-N-(2,4-difluorophenyl)acetamide
CID 66231150
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75284273) is N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CC(C)CN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(F)cc2F)C1=O.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is AVBUNXGKAQGIFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F2N3O3S/c1-10(2)8-23-17(25)16-14(5-6-27-16)22(18(23)26)9-15(24)21-13-4-3-11(19)7-12(13)20/h3-7,10,16H,8-9H2,1-2H3/p+1.
What are the key properties of N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 394.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75284273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).