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

C17H17BrN2O2S — CID 4770553

IUPAC2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H17BrN2O2S/c1-22-12-7-6-9(18)8-11(12)15-19-16(21)14-10-4-2-3-5-13(10)23-17(14)20-15/h6-8,15,20H,2-5H2,1H3,(H,19,21)
InChIKeySXERUDNAOWGILQ-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.25
Rot. Bonds2

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

2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4770553) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4770553
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H17BrN2O2S/c1-22-12-7-6-9(18)8-11(12)15-19-16(21)14-10-4-2-3-5-13(10)23-17(14)20-15/h6-8,15,20H,2-5H2,1H3,(H,19,21)
InChIKeySXERUDNAOWGILQ-UHFFFAOYSA-N
XLogP4.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4770553) is 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCCC3)N1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SXERUDNAOWGILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-22-12-7-6-9(18)8-11(12)15-19-16(21)14-10-4-2-3-5-13(10)23-17(14)20-15/h6-8,15,20H,2-5H2,1H3,(H,19,21).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 393.31 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4770553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).