N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide

C26H31N3O3S — CID 22423517

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1C
InChIInChI=1S/C26H31N3O3S/c1-16-10-11-21(14-17(16)2)29-24(31)23-18(3)19(4)33-25(23)28(26(29)32)15-22(30)27-13-12-20-8-6-5-7-9-20/h8,10-11,14H,5-7,9,12-13,15H2,1-4H3,(H,27,30)
InChIKeyFBQIQITWYNRVAR-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.45
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 22423517) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID22423517
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1C
InChIInChI=1S/C26H31N3O3S/c1-16-10-11-21(14-17(16)2)29-24(31)23-18(3)19(4)33-25(23)28(26(29)32)15-22(30)27-13-12-20-8-6-5-7-9-20/h8,10-11,14H,5-7,9,12-13,15H2,1-4H3,(H,27,30)
InChIKeyFBQIQITWYNRVAR-UHFFFAOYSA-N
XLogP4.45
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.45
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-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429472
N-[2-(cyclohexen-1-yl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 17493936
2-[3-(3,4-dichlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22428456
2-(N-acetyl-3,4-dimethylanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113168247
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53008115
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20893850
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
4-(3,4-dimethylphenyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 18592540
1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543261
N-[2-(cyclohexen-1-yl)ethyl]-2-(6-ethyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53008144
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
3-(3,4-dimethylphenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4984528

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide (CID 22423517) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide is Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
The InChIKey is FBQIQITWYNRVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-16-10-11-21(14-17(16)2)29-24(31)23-18(3)19(4)33-25(23)28(26(29)32)15-22(30)27-13-12-20-8-6-5-7-9-20/h8,10-11,14H,5-7,9,12-13,15H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 465.62 g/mol, XLogP of 4.45, 6 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-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 22423517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).