(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O6S2 — CID 70591502

IUPAC(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)NCCSC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C14H18N2O6S2/c1-3-5-22-14(21)15-4-6-23-13-9(12(19)20)16-10(18)8(7(2)17)11(16)24-13/h3,7-8,11,17H,1,4-6H2,2H3,(H,15,21)(H,19,20)/t7?,8?,11-/m1/s1
InChIKeyIQHAUGGTWICGHD-OIAXGBPSSA-N
MW374.44 g/mol
LogP0.80
Rot. Bonds8

About (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70591502) has the molecular formula C14H18N2O6S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70591502
Molecular FormulaC14H18N2O6S2
Molecular Weight374.44 g/mol
Exact Mass374.06
IUPAC Name(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)NCCSC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C14H18N2O6S2/c1-3-5-22-14(21)15-4-6-23-13-9(12(19)20)16-10(18)8(7(2)17)11(16)24-13/h3,7-8,11,17H,1,4-6H2,2H3,(H,15,21)(H,19,20)/t7?,8?,11-/m1/s1
InChIKeyIQHAUGGTWICGHD-OIAXGBPSSA-N
XLogP0.80
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70591502) is (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)NCCSC1=C(C(=O)O)N2C(=O)C(C(C)O)[C@H]2S1.
What is the InChIKey of (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IQHAUGGTWICGHD-OIAXGBPSSA-N. The full InChI is InChI=1S/C14H18N2O6S2/c1-3-5-22-14(21)15-4-6-23-13-9(12(19)20)16-10(18)8(7(2)17)11(16)24-13/h3,7-8,11,17H,1,4-6H2,2H3,(H,15,21)(H,19,20)/t7?,8?,11-/m1/s1.
What are the key properties of (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxyethyl)-7-oxo-3-[2-(prop-2-enoxycarbonylamino)ethylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70591502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).