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

C18H19BrN2O2S — CID 7276092

IUPAC(2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2O)N3)C1
InChIInChI=1S/C18H19BrN2O2S/c1-2-9-3-5-11-14(7-9)24-18-15(11)17(23)20-16(21-18)12-8-10(19)4-6-13(12)22/h4,6,8-9,16,21-22H,2-3,5,7H2,1H3,(H,20,23)/t9-,16+/m0/s1
InChIKeyGHNLJVKVRLUJGS-XXFAHNHDSA-N
MW407.33 g/mol
LogP4.59
Rot. Bonds2

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

(2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7276092) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7276092
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name(2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2O)N3)C1
InChIInChI=1S/C18H19BrN2O2S/c1-2-9-3-5-11-14(7-9)24-18-15(11)17(23)20-16(21-18)12-8-10(19)4-6-13(12)22/h4,6,8-9,16,21-22H,2-3,5,7H2,1H3,(H,20,23)/t9-,16+/m0/s1
InChIKeyGHNLJVKVRLUJGS-XXFAHNHDSA-N
XLogP4.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276051
(2S,7S)-2-(3,5-dibromo-4-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874649
(2R,7R)-7-ethyl-2-(2-fluorophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276031
(2R,7S)-7-ethyl-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276144
2-(2-hydroxy-5-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3746898
(2S,7R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874643
(2R,7R)-7-ethyl-2-(2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276059
(2S,7R)-7-ethyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276105
2-(3-chlorophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3699139
(2R,7R)-2-(3-chlorophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276039
(2S,7R)-2-(5-bromo-2-hydroxy-3-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287800
(2S,7R)-2-(5-bromo-3-chloro-2-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876275

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7276092) is (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2O)N3)C1.
What is the InChIKey of (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GHNLJVKVRLUJGS-XXFAHNHDSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-2-9-3-5-11-14(7-9)24-18-15(11)17(23)20-16(21-18)12-8-10(19)4-6-13(12)22/h4,6,8-9,16,21-22H,2-3,5,7H2,1H3,(H,20,23)/t9-,16+/m0/s1.
What are the key properties of (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.33 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-(5-bromo-2-hydroxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7276092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).