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

C18H20N2O3S — CID 3808626

IUPAC2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCC(C)C4)N2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-9-3-5-11-14(7-9)24-18-15(11)17(22)19-16(20-18)10-4-6-12(21)13(8-10)23-2/h4,6,8-9,16,20-21H,3,5,7H2,1-2H3,(H,19,22)
InChIKeyDLBYJCYBQKKNNI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.44
Rot. Bonds2

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

2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3808626) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3808626
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCC(C)C4)N2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-9-3-5-11-14(7-9)24-18-15(11)17(22)19-16(20-18)10-4-6-12(21)13(8-10)23-2/h4,6,8-9,16,20-21H,3,5,7H2,1-2H3,(H,19,22)
InChIKeyDLBYJCYBQKKNNI-UHFFFAOYSA-N
XLogP3.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.44
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)-7-methyl-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)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3808626) is 2-(4-hydroxy-3-methoxyphenyl)-7-methyl-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)-7-methyl-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)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(C2NC(=O)c3c(sc4c3CCC(C)C4)N2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DLBYJCYBQKKNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-9-3-5-11-14(7-9)24-18-15(11)17(22)19-16(20-18)10-4-6-12(21)13(8-10)23-2/h4,6,8-9,16,20-21H,3,5,7H2,1-2H3,(H,19,22).
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-hydroxy-3-methoxyphenyl)-7-methyl-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 3.44, 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)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3808626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).