(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

C22H27BrN2O3S — CID 26874541

IUPAC(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1O
InChIInChI=1S/C22H27BrN2O3S/c1-5-28-15-9-11(8-14(23)18(15)26)19-24-20(27)17-13-7-6-12(22(2,3)4)10-16(13)29-21(17)25-19/h8-9,12,19,25-26H,5-7,10H2,1-4H3,(H,24,27)/t12-,19-/m0/s1
InChIKeyBMWJIDAHKGSXQH-BUXKBTBVSA-N
MW479.44 g/mol
LogP5.62
Rot. Bonds3

About (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

(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 (PubChem CID 26874541) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26874541
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1O
InChIInChI=1S/C22H27BrN2O3S/c1-5-28-15-9-11(8-14(23)18(15)26)19-24-20(27)17-13-7-6-12(22(2,3)4)10-16(13)29-21(17)25-19/h8-9,12,19,25-26H,5-7,10H2,1-4H3,(H,24,27)/t12-,19-/m0/s1
InChIKeyBMWJIDAHKGSXQH-BUXKBTBVSA-N
XLogP5.62
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)cc(Br)c1O.
What is the InChIKey of (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?
The InChIKey is BMWJIDAHKGSXQH-BUXKBTBVSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-5-28-15-9-11(8-14(23)18(15)26)19-24-20(27)17-13-7-6-12(22(2,3)4)10-16(13)29-21(17)25-19/h8-9,12,19,25-26H,5-7,10H2,1-4H3,(H,24,27)/t12-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.44 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26874541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).