N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C23H24FN3O3S — CID 46922850

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCCC1=CCCCC1
InChIInChI=1S/C23H24FN3O3S/c24-18-9-5-4-8-17(18)14-27-22(29)21-19(11-13-31-21)26(23(27)30)15-20(28)25-12-10-16-6-2-1-3-7-16/h4-6,8-9,11,13H,1-3,7,10,12,14-15H2,(H,25,28)
InChIKeyAGGMVOKFHROMIK-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 46922850) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID46922850
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCCC1=CCCCC1
InChIInChI=1S/C23H24FN3O3S/c24-18-9-5-4-8-17(18)14-27-22(29)21-19(11-13-31-21)26(23(27)30)15-20(28)25-12-10-16-6-2-1-3-7-16/h4-6,8-9,11,13H,1-3,7,10,12,14-15H2,(H,25,28)
InChIKeyAGGMVOKFHROMIK-UHFFFAOYSA-N
XLogP3.42
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246561
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46922848
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 24534438
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53043363
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46922842
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-propylacetamide
CID 46923527
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 46357381
methyl 2-[[2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922858
N-[(2-chlorophenyl)methyl]-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923538
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899982
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429472

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 46922850) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is AGGMVOKFHROMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c24-18-9-5-4-8-17(18)14-27-22(29)21-19(11-13-31-21)26(23(27)30)15-20(28)25-12-10-16-6-2-1-3-7-16/h4-6,8-9,11,13H,1-3,7,10,12,14-15H2,(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 46922850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).