2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H20N2O3S — CID 3097828

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-2-23-13-9-10(7-8-12(13)21)16-19-17(22)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9,16,20-21H,2-6H2,1H3,(H,19,22)
InChIKeyYFXJISBKTKRTQM-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.59
Rot. Bonds3

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

2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3097828) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3097828
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-2-23-13-9-10(7-8-12(13)21)16-19-17(22)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9,16,20-21H,2-6H2,1H3,(H,19,22)
InChIKeyYFXJISBKTKRTQM-UHFFFAOYSA-N
XLogP3.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3097828) is 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YFXJISBKTKRTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-13-9-10(7-8-12(13)21)16-19-17(22)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9,16,20-21H,2-6H2,1H3,(H,19,22).
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 344.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3097828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).