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

C16H19N3O2S — CID 8891032

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sccc2c1=O)NCCC1=CCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(17-8-6-12-4-2-1-3-5-12)10-19-11-18-15-13(16(19)21)7-9-22-15/h4,7,9,11H,1-3,5-6,8,10H2,(H,17,20)
InChIKeyRWAVXQVRHJCGAA-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.46
Rot. Bonds5

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

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8891032) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID8891032
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sccc2c1=O)NCCC1=CCCCC1
InChIInChI=1S/C16H19N3O2S/c20-14(17-8-6-12-4-2-1-3-5-12)10-19-11-18-15-13(16(19)21)7-9-22-15/h4,7,9,11H,1-3,5-6,8,10H2,(H,17,20)
InChIKeyRWAVXQVRHJCGAA-UHFFFAOYSA-N
XLogP2.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 8891032) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sccc2c1=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is RWAVXQVRHJCGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14(17-8-6-12-4-2-1-3-5-12)10-19-11-18-15-13(16(19)21)7-9-22-15/h4,7,9,11H,1-3,5-6,8,10H2,(H,17,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 317.41 g/mol, XLogP of 2.46, 5 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-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8891032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).