[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C11H14N2O7S — CID 54277597

IUPAC[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOC1C(=O)N2C(C(N)=O)=C(COC(C)=O)CS(=O)(=O)[C@@H]12
InChIInChI=1S/C11H14N2O7S/c1-5(14)20-3-6-4-21(17,18)11-8(19-2)10(16)13(11)7(6)9(12)15/h8,11H,3-4H2,1-2H3,(H2,12,15)/t8?,11-/m0/s1
InChIKeyROMRTVRFALANLB-LYNSQETBSA-N
MW318.31 g/mol
LogP-2.10
Rot. Bonds4

About [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 54277597) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID54277597
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCOC1C(=O)N2C(C(N)=O)=C(COC(C)=O)CS(=O)(=O)[C@@H]12
InChIInChI=1S/C11H14N2O7S/c1-5(14)20-3-6-4-21(17,18)11-8(19-2)10(16)13(11)7(6)9(12)15/h8,11H,3-4H2,1-2H3,(H2,12,15)/t8?,11-/m0/s1
InChIKeyROMRTVRFALANLB-LYNSQETBSA-N
XLogP-2.10
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[(7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetate
CID 22845015
[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 14760261
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
CID 14760249
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760241
4-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]methyl]benzoic acid
CID 14760319
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylethoxy)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726847
2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
CID 15932418
[(6S,7S)-7-methoxy-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 18610500
(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22845002
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726861
(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57218733

Frequently Asked Questions

What is the IUPAC name of [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 54277597) is [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is COC1C(=O)N2C(C(N)=O)=C(COC(C)=O)CS(=O)(=O)[C@@H]12.
What is the InChIKey of [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is ROMRTVRFALANLB-LYNSQETBSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-5(14)20-3-6-4-21(17,18)11-8(19-2)10(16)13(11)7(6)9(12)15/h8,11H,3-4H2,1-2H3,(H2,12,15)/t8?,11-/m0/s1.
What are the key properties of [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 318.31 g/mol, XLogP of -2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 54277597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).