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

C18H19BrN2OS — CID 7276051

IUPAC(2R,7R)-2-(4-bromophenyl)-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](c2ccc(Br)cc2)N3)C1
InChIInChI=1S/C18H19BrN2OS/c1-2-10-3-8-13-14(9-10)23-18-15(13)17(22)20-16(21-18)11-4-6-12(19)7-5-11/h4-7,10,16,21H,2-3,8-9H2,1H3,(H,20,22)/t10-,16-/m1/s1
InChIKeyWDKMMUJQKWMLLU-QLJPJBMISA-N
MW391.33 g/mol
LogP4.88
Rot. Bonds2

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

(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7276051) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is (2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7276051
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name(2R,7R)-2-(4-bromophenyl)-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](c2ccc(Br)cc2)N3)C1
InChIInChI=1S/C18H19BrN2OS/c1-2-10-3-8-13-14(9-10)23-18-15(13)17(22)20-16(21-18)11-4-6-12(19)7-5-11/h4-7,10,16,21H,2-3,8-9H2,1H3,(H,20,22)/t10-,16-/m1/s1
InChIKeyWDKMMUJQKWMLLU-QLJPJBMISA-N
XLogP4.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,7R)-2-(4-bromophenyl)-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

(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,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
(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,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
(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
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
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (2R,7R)-2-(4-bromophenyl)-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,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7R)-2-(4-bromophenyl)-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](c2ccc(Br)cc2)N3)C1.
What is the InChIKey of (2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WDKMMUJQKWMLLU-QLJPJBMISA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-2-10-3-8-13-14(9-10)23-18-15(13)17(22)20-16(21-18)11-4-6-12(19)7-5-11/h4-7,10,16,21H,2-3,8-9H2,1H3,(H,20,22)/t10-,16-/m1/s1.
What are the key properties of (2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 391.33 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-(4-bromophenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7276051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).