(6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H14N2O6S — CID 10044774

IUPAC(6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(N)=O)cc3)SC12
InChIInChI=1S/C15H14N2O6S/c1-6(18)9-12(20)17-10(14(21)22)15(24-13(9)17)23-8-4-2-7(3-5-8)11(16)19/h2-6,9,13,18H,1H3,(H2,16,19)(H,21,22)/t6-,9+,13?/m1/s1
InChIKeyMVTIDDWEBUVRRW-NHWKOSKOSA-N
MW350.35 g/mol
LogP0.33
Rot. Bonds5

About (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10044774) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10044774
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(N)=O)cc3)SC12
InChIInChI=1S/C15H14N2O6S/c1-6(18)9-12(20)17-10(14(21)22)15(24-13(9)17)23-8-4-2-7(3-5-8)11(16)19/h2-6,9,13,18H,1H3,(H2,16,19)(H,21,22)/t6-,9+,13?/m1/s1
InChIKeyMVTIDDWEBUVRRW-NHWKOSKOSA-N
XLogP0.33
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881034
(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 155525922
Hre 664
CID 147078
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56637829
(4R,5S,6S)-3-[(3S,5S)-5-[[4-(fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67251380
3-[5-[[4-(Fluoromethoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53252666
(4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11624674
(4-nitrophenyl)methyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13537519
CID 13537522
CID 13537522
(5R,6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15107184
(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18602436
(6S)-3-(4-cyanophenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18602446

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10044774) is (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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(Oc3ccc(C(N)=O)cc3)SC12.
What is the InChIKey of (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MVTIDDWEBUVRRW-NHWKOSKOSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-6(18)9-12(20)17-10(14(21)22)15(24-13(9)17)23-8-4-2-7(3-5-8)11(16)19/h2-6,9,13,18H,1H3,(H2,16,19)(H,21,22)/t6-,9+,13?/m1/s1.
What are the key properties of (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10044774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).