(6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C16H14N4O3S4 — CID 139830527

IUPAC(6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)S)=C(Cc3cnns3)CS[C@H]12
InChIInChI=1S/C16H14N4O3S4/c21-11(5-9-2-1-3-25-9)18-12-14(22)20-13(16(23)24)8(7-26-15(12)20)4-10-6-17-19-27-10/h1-3,6,12,15H,4-5,7H2,(H,18,21)(H,23,24)/t12-,15-/m1/s1
InChIKeyCVNJKONAEGRKGG-IUODEOHRSA-N
MW438.58 g/mol
LogP1.50
Rot. Bonds6

About (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139830527) has the molecular formula C16H14N4O3S4 and a molecular weight of 438.58 g/mol. Its IUPAC name is (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

Compound Name(6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
PubChem CID139830527
Molecular FormulaC16H14N4O3S4
Molecular Weight438.58 g/mol
Exact Mass437.99
IUPAC Name(6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)S)=C(Cc3cnns3)CS[C@H]12
InChIInChI=1S/C16H14N4O3S4/c21-11(5-9-2-1-3-25-9)18-12-14(22)20-13(16(23)24)8(7-26-15(12)20)4-10-6-17-19-27-10/h1-3,6,12,15H,4-5,7H2,(H,18,21)(H,23,24)/t12-,15-/m1/s1
InChIKeyCVNJKONAEGRKGG-IUODEOHRSA-N
XLogP1.50
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
CID 139780275
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
ethyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154980024
3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21329437
(6R,7R)-3-(2-methylpropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl iodide
CID 156566336
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The IUPAC name of (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139830527) is (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.
What is the SMILES notation for (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The canonical SMILES for (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)S)=C(Cc3cnns3)CS[C@H]12.
What is the InChIKey of (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The InChIKey is CVNJKONAEGRKGG-IUODEOHRSA-N. The full InChI is InChI=1S/C16H14N4O3S4/c21-11(5-9-2-1-3-25-9)18-12-14(22)20-13(16(23)24)8(7-26-15(12)20)4-10-6-17-19-27-10/h1-3,6,12,15H,4-5,7H2,(H,18,21)(H,23,24)/t12-,15-/m1/s1.
What are the key properties of (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
(6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 438.58 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-3-(thiadiazol-5-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139830527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).