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

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

(7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22803875) has the molecular formula C19H19N5O7S2 and a molecular weight of 493.52 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	22803875
Molecular Formula	C19H19N5O7S2
Molecular Weight	493.52 g/mol
Exact Mass	493.07
IUPAC Name	(7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)NCC#N)c3cccs3)C2SC1
InChI	InChI=1S/C19H19N5O7S2/c1-9(25)31-7-10-8-33-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(11-3-2-6-32-11)23-19(30)21-5-4-20/h2-3,6,12-13,17H,5,7-8H2,1H3,(H,22,26)(H,28,29)(H2,21,23,30)/t12?,13-,17?/m0/s1
InChIKey	SHBWBLUSWHWQOK-JZLYGMAVSA-N
XLogP	-0.09
TPSA	177.93 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22803875) is (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)NCC#N)c3cccs3)C2SC1.

What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SHBWBLUSWHWQOK-JZLYGMAVSA-N. The full InChI is InChI=1S/C19H19N5O7S2/c1-9(25)31-7-10-8-33-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(11-3-2-6-32-11)23-19(30)21-5-4-20/h2-3,6,12-13,17H,5,7-8H2,1H3,(H,22,26)(H,28,29)(H2,21,23,30)/t12?,13-,17?/m0/s1.

What are the key properties of (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 493.52 g/mol, XLogP of -0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(acetyloxymethyl)-7-[[2-(cyanomethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22803875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).