N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C23H25N3O2S — CID 23826961

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c23)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-7-9-18(10-8-16)19-14-29-22-21(19)23(28)26(15-25-22)13-20(27)24-12-11-17-5-3-2-4-6-17/h5,7-10,14-15H,2-4,6,11-13H2,1H3,(H,24,27)
InChIKeyOVXWLSSWXJNARO-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.44
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 23826961) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID23826961
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c23)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-7-9-18(10-8-16)19-14-29-22-21(19)23(28)26(15-25-22)13-20(27)24-12-11-17-5-3-2-4-6-17/h5,7-10,14-15H,2-4,6,11-13H2,1H3,(H,24,27)
InChIKeyOVXWLSSWXJNARO-UHFFFAOYSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
N-[2-(4-methylphenyl)sulfanylethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 33198151
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-[2-(cyclohexen-1-yl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 17493936
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71894588
2-[[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8573262
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2568377
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26094001
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 23826961) is N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c23)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is OVXWLSSWXJNARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-7-9-18(10-8-16)19-14-29-22-21(19)23(28)26(15-25-22)13-20(27)24-12-11-17-5-3-2-4-6-17/h5,7-10,14-15H,2-4,6,11-13H2,1H3,(H,24,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 23826961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).