(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16N2O8S3 — CID 88776277

IUPAC(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)C(=S=O)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C17H16N2O8S3/c1-8(20)27-6-9-7-29-16-17(26-2,15(24)19(16)11(9)14(22)23)18-13(21)12(30-25)10-4-3-5-28-10/h3-5,16H,6-7H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m1/s1
InChIKeyNZHOZHODRXVLRS-SJORKVTESA-N
MW472.52 g/mol
LogP-0.24
Rot. Bonds7

About (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88776277) has the molecular formula C17H16N2O8S3 and a molecular weight of 472.52 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88776277
Molecular FormulaC17H16N2O8S3
Molecular Weight472.52 g/mol
Exact Mass472.01
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)C(=S=O)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C17H16N2O8S3/c1-8(20)27-6-9-7-29-16-17(26-2,15(24)19(16)11(9)14(22)23)18-13(21)12(30-25)10-4-3-5-28-10/h3-5,16H,6-7H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m1/s1
InChIKeyNZHOZHODRXVLRS-SJORKVTESA-N
XLogP-0.24
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88778422
(6R,7S)-3-[(1-acetyltetrazol-5-yl)sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88777597
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776186
(7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22797863
(7R)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88809533
methyl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70637834
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584162
3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 172762418
acetyloxymethyl (6S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54349947
(6R,7R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625582
(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88818149

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88776277) is (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(=S=O)c2cccs2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NZHOZHODRXVLRS-SJORKVTESA-N. The full InChI is InChI=1S/C17H16N2O8S3/c1-8(20)27-6-9-7-29-16-17(26-2,15(24)19(16)11(9)14(22)23)18-13(21)12(30-25)10-4-3-5-28-10/h3-5,16H,6-7H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of -0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88776277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).