(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H20N2O5S — CID 58844515

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(CC(=O)Nc4cccs4)c3)C[C@H]12
InChIInChI=1S/C21H20N2O5S/c1-11(24)18-15-10-14(19(21(27)28)23(15)20(18)26)13-5-2-4-12(8-13)9-16(25)22-17-6-3-7-29-17/h2-8,11,15,18,24H,9-10H2,1H3,(H,22,25)(H,27,28)/t11-,15-,18-/m1/s1
InChIKeyZLXLMURJVSCRNB-PZDGAKPMSA-N
MW412.47 g/mol
LogP2.34
Rot. Bonds6

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844515) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844515
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(CC(=O)Nc4cccs4)c3)C[C@H]12
InChIInChI=1S/C21H20N2O5S/c1-11(24)18-15-10-14(19(21(27)28)23(15)20(18)26)13-5-2-4-12(8-13)9-16(25)22-17-6-3-7-29-17/h2-8,11,15,18,24H,9-10H2,1H3,(H,22,25)(H,27,28)/t11-,15-,18-/m1/s1
InChIKeyZLXLMURJVSCRNB-PZDGAKPMSA-N
XLogP2.34
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844515) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(CC(=O)Nc4cccs4)c3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZLXLMURJVSCRNB-PZDGAKPMSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-11(24)18-15-10-14(19(21(27)28)23(15)20(18)26)13-5-2-4-12(8-13)9-16(25)22-17-6-3-7-29-17/h2-8,11,15,18,24H,9-10H2,1H3,(H,22,25)(H,27,28)/t11-,15-,18-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).