(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H20N2O4S3 — CID 67911862

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1cc[n+](Cc2ccc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)cc1
InChIInChI=1S/C21H20N2O4S3/c1-12(24)16-18(25)23-17(20(26)27)21(30-19(16)23)29-15-5-3-13(4-6-15)11-22-9-7-14(28-2)8-10-22/h3-10,12,16,19,24H,11H2,1-2H3/t12-,16+,19-/m1/s1
InChIKeyOYAHNWKBWATTCX-RNRVQEDPSA-N
MW460.60 g/mol
LogP1.67
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67911862) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67911862
Molecular FormulaC21H20N2O4S3
Molecular Weight460.60 g/mol
Exact Mass460.06
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1cc[n+](Cc2ccc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)cc1
InChIInChI=1S/C21H20N2O4S3/c1-12(24)16-18(25)23-17(20(26)27)21(30-19(16)23)29-15-5-3-13(4-6-15)11-22-9-7-14(28-2)8-10-22/h3-10,12,16,19,24H,11H2,1-2H3/t12-,16+,19-/m1/s1
InChIKeyOYAHNWKBWATTCX-RNRVQEDPSA-N
XLogP1.67
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67911862) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1cc[n+](Cc2ccc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)cc1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is OYAHNWKBWATTCX-RNRVQEDPSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c1-12(24)16-18(25)23-17(20(26)27)21(30-19(16)23)29-15-5-3-13(4-6-15)11-22-9-7-14(28-2)8-10-22/h3-10,12,16,19,24H,11H2,1-2H3/t12-,16+,19-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylsulfanylpyridin-1-ium-1-yl)methyl]phenyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67911862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).