N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C23H21FN3O3S+ — CID 75255647

IUPACN-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCc1cccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccccc3F)C2=O)c1
InChIInChI=1S/C23H20FN3O3S/c1-2-15-6-5-8-17(12-15)25-20(28)14-26-19-10-11-31-21(19)22(29)27(23(26)30)13-16-7-3-4-9-18(16)24/h3-12,21H,2,13-14H2,1H3/p+1
InChIKeyDAKVYIQABANPPI-UHFFFAOYSA-O
MW438.50 g/mol
LogP3.57
Rot. Bonds6

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

N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75255647) has the molecular formula C23H21FN3O3S+ and a molecular weight of 438.50 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75255647
Molecular FormulaC23H21FN3O3S+
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC NameN-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCc1cccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccccc3F)C2=O)c1
InChIInChI=1S/C23H20FN3O3S/c1-2-15-6-5-8-17(12-15)25-20(28)14-26-19-10-11-31-21(19)22(29)27(23(26)30)13-16-7-3-4-9-18(16)24/h3-12,21H,2,13-14H2,1H3/p+1
InChIKeyDAKVYIQABANPPI-UHFFFAOYSA-O
XLogP3.57
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.57
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

N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255378
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 75255985
4-[[2-(3-ethylanilino)-2-oxoethyl]amino]-N-[(2-fluorophenyl)methyl]benzamide
CID 55896904
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 75255680
2-(2-aminophenyl)-N-(3-ethylphenyl)acetamide
CID 16785552
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-ethylphenyl)acetamide
CID 7819549
N-(3-fluorophenyl)-2-[(2-fluorophenyl)methylamino]acetamide
CID 28582619
N-(3-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 36846051
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
N-(3-ethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 7699788
2-[4-(aminomethyl)phenyl]-N-(3-ethylphenyl)acetamide
CID 63589585

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75255647) is N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CCc1cccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccccc3F)C2=O)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is DAKVYIQABANPPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20FN3O3S/c1-2-15-6-5-8-17(12-15)25-20(28)14-26-19-10-11-31-21(19)22(29)27(23(26)30)13-16-7-3-4-9-18(16)24/h3-12,21H,2,13-14H2,1H3/p+1.
What are the key properties of N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 438.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75255647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).