(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate

About (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate

(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate (PubChem CID 157254456) has the molecular formula C17H19N2O7S2- and a molecular weight of 427.48 g/mol. Its IUPAC name is (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate.

Molecular Properties

Compound Name	(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
PubChem CID	157254456
Molecular Formula	C17H19N2O7S2-
Molecular Weight	427.48 g/mol
Exact Mass	427.06
IUPAC Name	(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
SMILES	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(CC(C)=O)CSC21.O
InChI	InChI=1S/C17H18N2O6S2.H2O/c1-9(20)6-10-8-27-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)7-11-4-3-5-26-11;/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23);1H2/p-1/t16?,17-;/m0./s1
InChIKey	IJKPAVRGWDQSAU-KRNWZFANSA-M
XLogP	-1.18
TPSA	147.34 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?

The IUPAC name of (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate (CID 157254456) is (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate.

What is the SMILES notation for (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?

The canonical SMILES for (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate is CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(CC(C)=O)CSC21.O.

What is the InChIKey of (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?

The InChIKey is IJKPAVRGWDQSAU-KRNWZFANSA-M. The full InChI is InChI=1S/C17H18N2O6S2.H2O/c1-9(20)6-10-8-27-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)7-11-4-3-5-26-11;/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23);1H2/p-1/t16?,17-;/m0./s1.

What are the key properties of (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate?

(7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate has a molecular weight of 427.48 g/mol, XLogP of -1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methoxy-8-oxo-3-(2-oxopropyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate is sourced from PubChem (CID 157254456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).