(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

C19H21BrN2O3S — CID 26874643

IUPAC(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
SMILESCC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)N3)C1
InChIInChI=1S/C19H21BrN2O3S/c1-3-9-4-5-11-14(6-9)26-19-15(11)18(24)21-17(22-19)10-7-12(20)16(23)13(8-10)25-2/h7-9,17,22-23H,3-6H2,1-2H3,(H,21,24)/t9-,17+/m1/s1
InChIKeyPFOWIHQBYOLWEJ-XLFHBGCDSA-N
MW437.36 g/mol
LogP4.59
Rot. Bonds3

About (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

(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 (PubChem CID 26874643) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26874643
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name(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
SMILESCC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)N3)C1
InChIInChI=1S/C19H21BrN2O3S/c1-3-9-4-5-11-14(6-9)26-19-15(11)18(24)21-17(22-19)10-7-12(20)16(23)13(8-10)25-2/h7-9,17,22-23H,3-6H2,1-2H3,(H,21,24)/t9-,17+/m1/s1
InChIKeyPFOWIHQBYOLWEJ-XLFHBGCDSA-N
XLogP4.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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
(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
(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
(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-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801405
2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3813458
(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,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
(2S,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41338966
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-hydroxy-3-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873320

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)N3)C1.
What is the InChIKey of (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?
The InChIKey is PFOWIHQBYOLWEJ-XLFHBGCDSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-3-9-4-5-11-14(6-9)26-19-15(11)18(24)21-17(22-19)10-7-12(20)16(23)13(8-10)25-2/h7-9,17,22-23H,3-6H2,1-2H3,(H,21,24)/t9-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26874643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).