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

C21H24N2O8S — CID 4774990

IUPAC3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOc1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)cc1OCC
InChIInChI=1S/C21H24N2O8S/c1-4-29-14-7-6-12(8-15(14)30-5-2)18(25)22-16-19(26)23-17(21(27)28)13(9-31-11(3)24)10-32-20(16)23/h6-8,16,20H,4-5,9-10H2,1-3H3,(H,22,25)(H,27,28)
InChIKeyKFWUQCRRYHKJHA-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.40
Rot. Bonds9

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

3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4774990) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4774990
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Name3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOc1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)cc1OCC
InChIInChI=1S/C21H24N2O8S/c1-4-29-14-7-6-12(8-15(14)30-5-2)18(25)22-16-19(26)23-17(21(27)28)13(9-31-11(3)24)10-32-20(16)23/h6-8,16,20H,4-5,9-10H2,1-3H3,(H,22,25)(H,27,28)
InChIKeyKFWUQCRRYHKJHA-UHFFFAOYSA-N
XLogP1.40
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4774990) is 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOc1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)cc1OCC.
What is the InChIKey of 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KFWUQCRRYHKJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-4-29-14-7-6-12(8-15(14)30-5-2)18(25)22-16-19(26)23-17(21(27)28)13(9-31-11(3)24)10-32-20(16)23/h6-8,16,20H,4-5,9-10H2,1-3H3,(H,22,25)(H,27,28).
What are the key properties of 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[(3,4-diethoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4774990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).