2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H16N2O2S — CID 775010

IUPAC2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-21-11-8-6-10(7-9-11)15-18-16(20)14-12-4-2-3-5-13(12)22-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyMXYYHEJTMJMGSX-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.54
Rot. Bonds2

About 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 775010) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID775010
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-21-11-8-6-10(7-9-11)15-18-16(20)14-12-4-2-3-5-13(12)22-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyMXYYHEJTMJMGSX-UHFFFAOYSA-N
XLogP3.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(3-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 703281
5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 727650
3-[(E)-(4-methoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 6874813
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
5-(4-Methoxy-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709188
3-Allyl-5-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 709192
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2077545
2-(4-ethoxyphenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2556334
3-(4-methoxyphenyl)-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1068846
2-(3-Methoxyphenyl)-3,5,6,7,8,9-hexahydrocyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one
CID 4637398
2-(4-Hydroxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
CID 136120383
2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1548433

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 775010) is 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MXYYHEJTMJMGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-11-8-6-10(7-9-11)15-18-16(20)14-12-4-2-3-5-13(12)22-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 775010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).