(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N2O7S — CID 155525922

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1
InChIInChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-3-5-12(26-2)6-4-10/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t13-,17-/m1/s1
InChIKeyDJCQXGOUADKWGT-CXAGYDPISA-N
MW406.42 g/mol
LogP0.61
Rot. Bonds6

About (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 155525922) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID155525922
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1
InChIInChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-3-5-12(26-2)6-4-10/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t13-,17-/m1/s1
InChIKeyDJCQXGOUADKWGT-CXAGYDPISA-N
XLogP0.61
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DJCQXGOUADKWGT-CXAGYDPISA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-3-5-12(26-2)6-4-10/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t13-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[(4-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 155525922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).