(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H14N3O6S- — CID 7282223

IUPAC(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1
InChIInChI=1S/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-10(6-19)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/p-1/t13-,17+/m0/s1
InChIKeySCPPVDISFUAALC-SUMWQHHRSA-M
MW400.39 g/mol
LogP-0.86
Rot. Bonds5

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

(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 7282223) has the molecular formula C18H14N3O6S- and a molecular weight of 400.39 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID7282223
Molecular FormulaC18H14N3O6S-
Molecular Weight400.39 g/mol
Exact Mass400.06
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1
InChIInChI=1S/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-10(6-19)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/p-1/t13-,17+/m0/s1
InChIKeySCPPVDISFUAALC-SUMWQHHRSA-M
XLogP-0.86
TPSA139.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54383317
(6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 40652072
sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22796529
sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23684977
3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10049940
sodium 3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23663396
sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88702178
(6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 27521831
sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22818315
(6S,7R)-3-(acetyloxymethyl)-7-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 29089590

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 7282223) is (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SCPPVDISFUAALC-SUMWQHHRSA-M. The full InChI is InChI=1S/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-10(6-19)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/p-1/t13-,17+/m0/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 400.39 g/mol, XLogP of -0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 7282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).