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

C20H22Br2N2O2S — CID 3112259

IUPAC7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cc(Br)cc(Br)c2O)N3)C1
InChIInChI=1S/C20H22Br2N2O2S/c1-20(2,3)9-4-5-11-14(6-9)27-19-15(11)18(26)23-17(24-19)12-7-10(21)8-13(22)16(12)25/h7-9,17,24-25H,4-6H2,1-3H3,(H,23,26)
InChIKeyUPYGXEQPDWITFU-UHFFFAOYSA-N
MW514.28 g/mol
LogP5.98
Rot. Bonds1

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

7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3112259) has the molecular formula C20H22Br2N2O2S and a molecular weight of 514.28 g/mol. Its IUPAC name is 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3112259
Molecular FormulaC20H22Br2N2O2S
Molecular Weight514.28 g/mol
Exact Mass511.98
IUPAC Name7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cc(Br)cc(Br)c2O)N3)C1
InChIInChI=1S/C20H22Br2N2O2S/c1-20(2,3)9-4-5-11-14(6-9)27-19-15(11)18(26)23-17(24-19)12-7-10(21)8-13(22)16(12)25/h7-9,17,24-25H,4-6H2,1-3H3,(H,23,26)
InChIKeyUPYGXEQPDWITFU-UHFFFAOYSA-N
XLogP5.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.28
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3112259) is 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cc(Br)cc(Br)c2O)N3)C1.
What is the InChIKey of 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UPYGXEQPDWITFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2O2S/c1-20(2,3)9-4-5-11-14(6-9)27-19-15(11)18(26)23-17(24-19)12-7-10(21)8-13(22)16(12)25/h7-9,17,24-25H,4-6H2,1-3H3,(H,23,26).
What are the key properties of 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 514.28 g/mol, XLogP of 5.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3112259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).