3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

C18H23N3O3S — CID 55847097

IUPAC3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)N3CCOC4CCCCC43)cnc2s1
InChIInChI=1S/C18H23N3O3S/c1-2-12-9-13-17(25-12)19-11-20(18(13)23)10-16(22)21-7-8-24-15-6-4-3-5-14(15)21/h9,11,14-15H,2-8,10H2,1H3
InChIKeyLALGCQWAYZVOFU-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.19
Rot. Bonds3

About 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55847097) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID55847097
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)N3CCOC4CCCCC43)cnc2s1
InChIInChI=1S/C18H23N3O3S/c1-2-12-9-13-17(25-12)19-11-20(18(13)23)10-16(22)21-7-8-24-15-6-4-3-5-14(15)21/h9,11,14-15H,2-8,10H2,1H3
InChIKeyLALGCQWAYZVOFU-UHFFFAOYSA-N
XLogP2.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 94014943
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75857557
N-(2-bicyclo[1.1.1]pentanyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 164798854
[(1R,3R)-3-methylcyclohexyl] 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747461
6-ethyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8003928
tert-butyl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 35380437
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
N-benzyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 733717
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24558486
6-ethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 9145858
6-ethyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 18203092
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 17425485

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 55847097) is 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CC(=O)N3CCOC4CCCCC43)cnc2s1.
What is the InChIKey of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LALGCQWAYZVOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-12-9-13-17(25-12)19-11-20(18(13)23)10-16(22)21-7-8-24-15-6-4-3-5-14(15)21/h9,11,14-15H,2-8,10H2,1H3.
What are the key properties of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55847097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).