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

C19H20Br2N2O2S — CID 3801405

IUPAC2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC1CCc2c(sc3c2C(=O)NC(c2cc(Br)cc(Br)c2OC)N3)C1
InChIInChI=1S/C19H20Br2N2O2S/c1-3-9-4-5-11-14(6-9)26-19-15(11)18(24)22-17(23-19)12-7-10(20)8-13(21)16(12)25-2/h7-9,17,23H,3-6H2,1-2H3,(H,22,24)
InChIKeySBRPKEOWLOGEME-UHFFFAOYSA-N
MW500.26 g/mol
LogP5.65
Rot. Bonds3

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

2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3801405) has the molecular formula C19H20Br2N2O2S and a molecular weight of 500.26 g/mol. Its IUPAC name is 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3801405
Molecular FormulaC19H20Br2N2O2S
Molecular Weight500.26 g/mol
Exact Mass497.96
IUPAC Name2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC1CCc2c(sc3c2C(=O)NC(c2cc(Br)cc(Br)c2OC)N3)C1
InChIInChI=1S/C19H20Br2N2O2S/c1-3-9-4-5-11-14(6-9)26-19-15(11)18(24)22-17(23-19)12-7-10(20)8-13(21)16(12)25-2/h7-9,17,23H,3-6H2,1-2H3,(H,22,24)
InChIKeySBRPKEOWLOGEME-UHFFFAOYSA-N
XLogP5.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.26
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3801405) is 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC1CCc2c(sc3c2C(=O)NC(c2cc(Br)cc(Br)c2OC)N3)C1.
What is the InChIKey of 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SBRPKEOWLOGEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2O2S/c1-3-9-4-5-11-14(6-9)26-19-15(11)18(24)22-17(23-19)12-7-10(20)8-13(21)16(12)25-2/h7-9,17,23H,3-6H2,1-2H3,(H,22,24).
What are the key properties of 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 500.26 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3801405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).