(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C18H20N2O6S — CID 70636841

IUPAC(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@H]2N(C(=O)C2(NC(=O)Cc2ccc(OC)cc2)OC)C1C(=O)O
InChIInChI=1S/C18H20N2O6S/c1-10-9-27-17-18(26-3,16(24)20(17)14(10)15(22)23)19-13(21)8-11-4-6-12(25-2)7-5-11/h4-7,14,17H,1,8-9H2,2-3H3,(H,19,21)(H,22,23)/t14?,17-,18?/m1/s1
InChIKeyMYRLUMFQHPDIHR-ZCDVPAHGSA-N
MW392.43 g/mol
LogP0.62
Rot. Bonds6

About (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 70636841) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID70636841
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESC=C1CS[C@H]2N(C(=O)C2(NC(=O)Cc2ccc(OC)cc2)OC)C1C(=O)O
InChIInChI=1S/C18H20N2O6S/c1-10-9-27-17-18(26-3,16(24)20(17)14(10)15(22)23)19-13(21)8-11-4-6-12(25-2)7-5-11/h4-7,14,17H,1,8-9H2,2-3H3,(H,19,21)(H,22,23)/t14?,17-,18?/m1/s1
InChIKeyMYRLUMFQHPDIHR-ZCDVPAHGSA-N
XLogP0.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798930
(6R)-7-acetamido-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70636405
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
N-[1-(hydroxymethyl)cyclopropyl]-2-(4-methoxyphenyl)acetamide
CID 113337518
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635867
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
benzhydryl (6R)-3-formyl-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88819155
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70634448
sodium;hydride;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 173446116
(7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10484064

Frequently Asked Questions

What is the IUPAC name of (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 70636841) is (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is C=C1CS[C@H]2N(C(=O)C2(NC(=O)Cc2ccc(OC)cc2)OC)C1C(=O)O.
What is the InChIKey of (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is MYRLUMFQHPDIHR-ZCDVPAHGSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-10-9-27-17-18(26-3,16(24)20(17)14(10)15(22)23)19-13(21)8-11-4-6-12(25-2)7-5-11/h4-7,14,17H,1,8-9H2,2-3H3,(H,19,21)(H,22,23)/t14?,17-,18?/m1/s1.
What are the key properties of (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 70636841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).