1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone

C18H16N2O2S — CID 722913

IUPAC1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone
SMILESCC(=O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C18H16N2O2S/c1-11(21)12-5-4-6-13(9-12)22-17-16-14-7-2-3-8-15(14)23-18(16)20-10-19-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeySTAQHFQLHGDVFW-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.57
Rot. Bonds3

About 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone

1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone (PubChem CID 722913) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone
PubChem CID722913
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone
SMILESCC(=O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C18H16N2O2S/c1-11(21)12-5-4-6-13(9-12)22-17-16-14-7-2-3-8-15(14)23-18(16)20-10-19-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeySTAQHFQLHGDVFW-UHFFFAOYSA-N
XLogP4.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone 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

N-[4-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)phenyl]benzamide
CID 1036473
1-[2-(2-Thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone
CID 2461173
Methyl 4-(thieno[2,3-d]pyrimidin-4-yloxymethyl)benzoate
CID 2469744
5,6-Dimethyl-4-(2-methylphenoxy)thieno[2,3-d]pyrimidine
CID 719971
MRGPRX1 agonist 3
CID 9212907
4-[4-(Benzylamino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxybenzaldehyde
CID 117803131
4-(4-Anilinothieno[2,3-d]pyrimidin-6-yl)-3-methoxybenzaldehyde
CID 117803681
6-Tert-butyl-4-(2-fluorophenoxy)-5-phenylthieno[2,3-d]pyrimidine
CID 163391841
6-Tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 163391875
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-fluoro-phenyl)-thieno[2,3-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 1172322
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio}ethanone
CID 1300201
1-(4-Thieno[2,3-d]pyrimidin-4-yloxyphenyl)ethanone
CID 2478817

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone?
The IUPAC name of 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone (CID 722913) is 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone is CC(=O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone?
The InChIKey is STAQHFQLHGDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11(21)12-5-4-6-13(9-12)22-17-16-14-7-2-3-8-15(14)23-18(16)20-10-19-17/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone?
1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone has a molecular weight of 324.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone is sourced from PubChem (CID 722913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).