methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H16N2O4S2 — CID 70638902

IUPACmethyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CS[C@@H]2C(NC(=O)CSC)C(=O)N12
InChIInChI=1S/C12H16N2O4S2/c1-6-4-20-11-8(13-7(15)5-19-3)10(16)14(11)9(6)12(17)18-2/h8,11H,4-5H2,1-3H3,(H,13,15)/t8?,11-/m1/s1
InChIKeyMTZXZDPZMYUNCL-QHDYGNBISA-N
MW316.40 g/mol
LogP0.20
Rot. Bonds4

About methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70638902) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70638902
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Namemethyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CS[C@@H]2C(NC(=O)CSC)C(=O)N12
InChIInChI=1S/C12H16N2O4S2/c1-6-4-20-11-8(13-7(15)5-19-3)10(16)14(11)9(6)12(17)18-2/h8,11H,4-5H2,1-3H3,(H,13,15)/t8?,11-/m1/s1
InChIKeyMTZXZDPZMYUNCL-QHDYGNBISA-N
XLogP0.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54051435
methyl 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12896764
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234
propyl (6R,7R)-7-(methoxycarbonylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 140900038
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
prop-2-ynyl (6R,7R)-3-methyl-8-oxo-7-(prop-2-ynoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90148319
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
methoxymethylbenzene;methyl (6R,7R)-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142189010
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(6R,7R)-7-[(2-chloroacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524975

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70638902) is methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)CS[C@@H]2C(NC(=O)CSC)C(=O)N12.
What is the InChIKey of methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MTZXZDPZMYUNCL-QHDYGNBISA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-6-4-20-11-8(13-7(15)5-19-3)10(16)14(11)9(6)12(17)18-2/h8,11H,4-5H2,1-3H3,(H,13,15)/t8?,11-/m1/s1.
What are the key properties of methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70638902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).