(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C21H28N2O3S2 — CID 59980363

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(S[C@H]3CCN(CCOc4ccccc4)C3)S[C@H]12
InChIInChI=1S/C21H28N2O3S2/c1-3-17(24)18-19(25)23-14(2)21(28-20(18)23)27-16-9-10-22(13-16)11-12-26-15-7-5-4-6-8-15/h4-8,16-18,20,24H,3,9-13H2,1-2H3/t16-,17-,18+,20+/m0/s1
InChIKeyPWGYEHUMKRRGSF-PNYFIKQUSA-N
MW420.60 g/mol
LogP3.36
Rot. Bonds8

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59980363) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59980363
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(S[C@H]3CCN(CCOc4ccccc4)C3)S[C@H]12
InChIInChI=1S/C21H28N2O3S2/c1-3-17(24)18-19(25)23-14(2)21(28-20(18)23)27-16-9-10-22(13-16)11-12-26-15-7-5-4-6-8-15/h4-8,16-18,20,24H,3,9-13H2,1-2H3/t16-,17-,18+,20+/m0/s1
InChIKeyPWGYEHUMKRRGSF-PNYFIKQUSA-N
XLogP3.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one with MolForge

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Related Compounds

(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980470
4-(3-methylphenyl)-1-(2-phenoxyethyl)piperidin-3-ol
CID 54121701
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]propan-2-amine
CID 62593626
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
(5R)-3,5-dimethyl-5-[(3R)-1-(2-phenoxyethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 97090037
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
1-[1-[2-(2-methylphenoxy)ethyl]piperidin-4-yl]ethanol
CID 103658614
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59980363) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is CC[C@H](O)[C@@H]1C(=O)N2C(C)=C(S[C@H]3CCN(CCOc4ccccc4)C3)S[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is PWGYEHUMKRRGSF-PNYFIKQUSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-3-17(24)18-19(25)23-14(2)21(28-20(18)23)27-16-9-10-22(13-16)11-12-26-15-7-5-4-6-8-15/h4-8,16-18,20,24H,3,9-13H2,1-2H3/t16-,17-,18+,20+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 420.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59980363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).