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

About 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

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 (PubChem CID 70637834) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	70637834
Molecular Formula	C18H20N2O7S2
Molecular Weight	440.50 g/mol
Exact Mass	440.07
IUPAC Name	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
SMILES	COC(=O)C1=C(COC(C)=O)CS[C@@H]2N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC
InChI	InChI=1S/C18H20N2O7S2/c1-10(21)27-8-11-9-29-17-18(26-3,16(24)20(17)14(11)15(23)25-2)19-13(22)7-12-5-4-6-28-12/h4-6,17H,7-9H2,1-3H3,(H,19,22)/t17-,18-/m0/s1
InChIKey	IMHQUECWNWGWPA-ROUUACIJSA-N
XLogP	0.65
TPSA	111.24 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(COC(C)=O)CS[C@@H]2N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC.

What is the InChIKey of 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?

The InChIKey is IMHQUECWNWGWPA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c1-10(21)27-8-11-9-29-17-18(26-3,16(24)20(17)14(11)15(23)25-2)19-13(22)7-12-5-4-6-28-12/h4-6,17H,7-9H2,1-3H3,(H,19,22)/t17-,18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 440.50 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70637834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).