S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate

C18H25NO5S — CID 10193828

IUPACS-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc([C@@H]2CN(C(=O)CSC(C)=O)C[C@@]2(C)[C@@H](C)O)cc1O
InChIInChI=1S/C18H25NO5S/c1-11(20)18(3)10-19(17(23)9-25-12(2)21)8-14(18)13-5-6-16(24-4)15(22)7-13/h5-7,11,14,20,22H,8-10H2,1-4H3/t11-,14+,18+/m1/s1
InChIKeyYDNBCZMBSVDJPN-VZSAFFHGSA-N
MW367.47 g/mol
LogP1.99
Rot. Bonds5

About S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate

S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate (PubChem CID 10193828) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate
PubChem CID10193828
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC NameS-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc([C@@H]2CN(C(=O)CSC(C)=O)C[C@@]2(C)[C@@H](C)O)cc1O
InChIInChI=1S/C18H25NO5S/c1-11(20)18(3)10-19(17(23)9-25-12(2)21)8-14(18)13-5-6-16(24-4)15(22)7-13/h5-7,11,14,20,22H,8-10H2,1-4H3/t11-,14+,18+/m1/s1
InChIKeyYDNBCZMBSVDJPN-VZSAFFHGSA-N
XLogP1.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate (CID 10193828) is S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate is COc1ccc([C@@H]2CN(C(=O)CSC(C)=O)C[C@@]2(C)[C@@H](C)O)cc1O.
What is the InChIKey of S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate?
The InChIKey is YDNBCZMBSVDJPN-VZSAFFHGSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-11(20)18(3)10-19(17(23)9-25-12(2)21)8-14(18)13-5-6-16(24-4)15(22)7-13/h5-7,11,14,20,22H,8-10H2,1-4H3/t11-,14+,18+/m1/s1.
What are the key properties of S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate?
S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate has a molecular weight of 367.47 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 10193828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).