4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide

C26H34FN3O3S — CID 73452975

IUPAC4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
SMILESCC(C)CCNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C26H34FN3O3S/c1-17(2)11-13-28-24(31)20-7-3-18(4-8-20)16-30-25(32)23-22(12-14-34-23)29(26(30)33)15-19-5-9-21(27)10-6-19/h5-6,9-10,12,14,17-18,20,22-23H,3-4,7-8,11,13,15-16H2,1-2H3,(H,28,31)
InChIKeyFITPGRZVVMWMAP-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.56
Rot. Bonds8

About 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide

4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide (PubChem CID 73452975) has the molecular formula C26H34FN3O3S and a molecular weight of 487.64 g/mol. Its IUPAC name is 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
PubChem CID73452975
Molecular FormulaC26H34FN3O3S
Molecular Weight487.64 g/mol
Exact Mass487.23
IUPAC Name4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
SMILESCC(C)CCNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C26H34FN3O3S/c1-17(2)11-13-28-24(31)20-7-3-18(4-8-20)16-30-25(32)23-22(12-14-34-23)29(26(30)33)15-19-5-9-21(27)10-6-19/h5-6,9-10,12,14,17-18,20,22-23H,3-4,7-8,11,13,15-16H2,1-2H3,(H,28,31)
InChIKeyFITPGRZVVMWMAP-UHFFFAOYSA-N
XLogP4.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-butyl-4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 73452987
4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 73453031
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109149096
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 20882882
N-(2-chloro-6-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255408
1-[(4-ethylphenyl)methyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 795830
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255423
N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 78414257
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255377
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
4-N-[(4-chlorophenyl)methyl]-1-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109148509

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide (CID 73452975) is 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide is CC(C)CCNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The InChIKey is FITPGRZVVMWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3S/c1-17(2)11-13-28-24(31)20-7-3-18(4-8-20)16-30-25(32)23-22(12-14-34-23)29(26(30)33)15-19-5-9-21(27)10-6-19/h5-6,9-10,12,14,17-18,20,22-23H,3-4,7-8,11,13,15-16H2,1-2H3,(H,28,31).
What are the key properties of 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide has a molecular weight of 487.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 73452975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).