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

C18H18N2O3S — CID 631160

IUPAC2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-22-12-8-7-10(9-13(12)23-2)16-19-17(21)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyAWEISDLYLCJIFV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.55
Rot. Bonds3

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

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 631160) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID631160
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-22-12-8-7-10(9-13(12)23-2)16-19-17(21)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyAWEISDLYLCJIFV-UHFFFAOYSA-N
XLogP3.55
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 631160) is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AWEISDLYLCJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-22-12-8-7-10(9-13(12)23-2)16-19-17(21)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 631160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).