(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

C18H18Br2N2O2S — CID 26874649

IUPAC(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
SMILESCC[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1
InChIInChI=1S/C18H18Br2N2O2S/c1-2-8-3-4-10-13(5-8)25-18-14(10)17(24)21-16(22-18)9-6-11(19)15(23)12(20)7-9/h6-8,16,22-23H,2-5H2,1H3,(H,21,24)/t8-,16-/m0/s1
InChIKeyNQZWQEZWWZMJIX-PWJLMRLQSA-N
MW486.23 g/mol
LogP5.35
Rot. Bonds2

About (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

(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 (PubChem CID 26874649) has the molecular formula C18H18Br2N2O2S and a molecular weight of 486.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26874649
Molecular FormulaC18H18Br2N2O2S
Molecular Weight486.23 g/mol
Exact Mass483.95
IUPAC Name(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
SMILESCC[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1
InChIInChI=1S/C18H18Br2N2O2S/c1-2-8-3-4-10-13(5-8)25-18-14(10)17(24)21-16(22-18)9-6-11(19)15(23)12(20)7-9/h6-8,16,22-23H,2-5H2,1H3,(H,21,24)/t8-,16-/m0/s1
InChIKeyNQZWQEZWWZMJIX-PWJLMRLQSA-N
XLogP5.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.23
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2R,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 26874651
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 3725973
(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)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276051
2-(3,5-dibromo-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770605
(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
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,7S)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874541
5-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3816879
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(Br)c2)N3)C1.
What is the InChIKey of (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?
The InChIKey is NQZWQEZWWZMJIX-PWJLMRLQSA-N. The full InChI is InChI=1S/C18H18Br2N2O2S/c1-2-8-3-4-10-13(5-8)25-18-14(10)17(24)21-16(22-18)9-6-11(19)15(23)12(20)7-9/h6-8,16,22-23H,2-5H2,1H3,(H,21,24)/t8-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.23 g/mol, XLogP of 5.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26874649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).