7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H12N2O4S2 — CID 22763568

IUPAC7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)SCC12
InChIInChI=1S/C12H12N2O4S2/c15-8(4-6-2-1-3-19-6)13-9-7-5-20-11(12(17)18)14(7)10(9)16/h1-3,7,9,11H,4-5H2,(H,13,15)(H,17,18)
InChIKeyLZUQEECALIFWMN-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.14
Rot. Bonds4

About 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22763568) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22763568
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)SCC12
InChIInChI=1S/C12H12N2O4S2/c15-8(4-6-2-1-3-19-6)13-9-7-5-20-11(12(17)18)14(7)10(9)16/h1-3,7,9,11H,4-5H2,(H,13,15)(H,17,18)
InChIKeyLZUQEECALIFWMN-UHFFFAOYSA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13018028
(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56633417
(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 54439714
(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635937
(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70636277
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
(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
(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
(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
(6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827060

Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22763568) is 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)SCC12.
What is the InChIKey of 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LZUQEECALIFWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c15-8(4-6-2-1-3-19-6)13-9-7-5-20-11(12(17)18)14(7)10(9)16/h1-3,7,9,11H,4-5H2,(H,13,15)(H,17,18).
What are the key properties of 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22763568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).