(6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C16H17ClN4O4S — CID 131715596

About (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

(6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 131715596) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 131715596
• Molecular Formula: C16H17ClN4O4S
• Molecular Weight: 396.86 g/mol
• Exact Mass: 396.07
• IUPAC Name: (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: Cl.NC(=O)c1cc[n+](CC=CC2=C(C(=O)[O-])N3C(=O)C(N)[C@H]3SC2)cc1
• InChI: InChI=1S/C16H16N4O4S.ClH/c17-11-14(22)20-12(16(23)24)10(8-25-15(11)20)2-1-5-19-6-3-9(4-7-19)13(18)21;/h1-4,6-7,11,15H,5,8,17H2,(H2-,18,21,23,24);1H/t11?,15-;/m1./s1
• InChIKey: NCRKTYZEZSKQLG-NEIGUCDHSA-N
• XLogP: -1.70
• TPSA: 133.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.86
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 131715596) is (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is Cl.NC(=O)c1cc[n+](CC=CC2=C(C(=O)[O-])N3C(=O)C(N)[C@H]3SC2)cc1.

What is the InChIKey of (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is NCRKTYZEZSKQLG-NEIGUCDHSA-N. The full InChI is InChI=1S/C16H16N4O4S.ClH/c17-11-14(22)20-12(16(23)24)10(8-25-15(11)20)2-1-5-19-6-3-9(4-7-19)13(18)21;/h1-4,6-7,11,15H,5,8,17H2,(H2-,18,21,23,24);1H/t11?,15-;/m1./s1.

What are the key properties of (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

(6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 396.86 g/mol, XLogP of -1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 131715596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).