N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C23H21FN3O5S+ — CID 75255378

IUPACN-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C23H20FN3O5S/c1-31-17-9-16(10-18(11-17)32-2)25-20(28)13-26-19-7-8-33-21(19)22(29)27(23(26)30)12-14-3-5-15(24)6-4-14/h3-11,21H,12-13H2,1-2H3/p+1
InChIKeyCFOPDISKUQZVEU-UHFFFAOYSA-O
MW470.50 g/mol
LogP3.03
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75255378) has the molecular formula C23H21FN3O5S+ and a molecular weight of 470.50 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75255378
Molecular FormulaC23H21FN3O5S+
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C23H20FN3O5S/c1-31-17-9-16(10-18(11-17)32-2)25-20(28)13-26-19-7-8-33-21(19)22(29)27(23(26)30)12-14-3-5-15(24)6-4-14/h3-11,21H,12-13H2,1-2H3/p+1
InChIKeyCFOPDISKUQZVEU-UHFFFAOYSA-O
XLogP3.03
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorophenyl)methyl]acetamide
CID 75255985
N-(2,4-difluorophenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75284273
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-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73452847
N-(4-bromophenyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255543
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-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-4aH-[1]benzothiolo[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73219732
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73452854
N-(3,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8572766
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of 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) is N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is COc1cc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is CFOPDISKUQZVEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20FN3O5S/c1-31-17-9-16(10-18(11-17)32-2)25-20(28)13-26-19-7-8-33-21(19)22(29)27(23(26)30)12-14-3-5-15(24)6-4-14/h3-11,21H,12-13H2,1-2H3/p+1.
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 470.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75255378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).