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

C17H18N2O3S — CID 3755393

IUPAC2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1O
InChIInChI=1S/C17H18N2O3S/c1-22-12-8-9(6-7-11(12)20)15-18-16(21)14-10-4-2-3-5-13(10)23-17(14)19-15/h6-8,15,19-20H,2-5H2,1H3,(H,18,21)
InChIKeyHUASSNJYYCBMCT-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.20
Rot. Bonds2

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

2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3755393) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3755393
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1O
InChIInChI=1S/C17H18N2O3S/c1-22-12-8-9(6-7-11(12)20)15-18-16(21)14-10-4-2-3-5-13(10)23-17(14)19-15/h6-8,15,19-20H,2-5H2,1H3,(H,18,21)
InChIKeyHUASSNJYYCBMCT-UHFFFAOYSA-N
XLogP3.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3755393) is 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HUASSNJYYCBMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-22-12-8-9(6-7-11(12)20)15-18-16(21)14-10-4-2-3-5-13(10)23-17(14)19-15/h6-8,15,19-20H,2-5H2,1H3,(H,18,21).
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 330.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3755393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).