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

C23H21FN3O4S+ — CID 75255353

IUPACN-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H20FN3O4S/c1-2-31-18-9-7-17(8-10-18)25-20(28)14-26-19-11-12-32-21(19)22(29)27(23(26)30)13-15-3-5-16(24)6-4-15/h3-12,21H,2,13-14H2,1H3/p+1
InChIKeyRUZKONLGHVEBRM-UHFFFAOYSA-O
MW454.50 g/mol
LogP3.41
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75255353) has the molecular formula C23H21FN3O4S+ and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75255353
Molecular FormulaC23H21FN3O4S+
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC NameN-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C23H20FN3O4S/c1-2-31-18-9-7-17(8-10-18)25-20(28)14-26-19-11-12-32-21(19)22(29)27(23(26)30)13-15-3-5-16(24)6-4-15/h3-12,21H,2,13-14H2,1H3/p+1
InChIKeyRUZKONLGHVEBRM-UHFFFAOYSA-O
XLogP3.41
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75255353) is N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CCOc1ccc(NC(=O)C[N+]2=C3C=CSC3C(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is RUZKONLGHVEBRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20FN3O4S/c1-2-31-18-9-7-17(8-10-18)25-20(28)14-26-19-11-12-32-21(19)22(29)27(23(26)30)13-15-3-5-16(24)6-4-15/h3-12,21H,2,13-14H2,1H3/p+1.
What are the key properties of N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 454.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75255353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).