1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

C19H17N3O4S2 — CID 22805254

IUPAC1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12
InChIInChI=1S/C19H17N3O4S2/c23-15(8-14-2-1-7-27-14)20-16-17(24)22-10-12(11-28-18(16)22)9-21-5-3-13(4-6-21)19(25)26/h1-7,10,16,18H,8-9,11H2,(H-,20,23,25,26)/t16-,18+/m1/s1
InChIKeyNTEQBPLNPCQJRN-AEFFLSMTSA-N
MW415.50 g/mol
LogP-0.07
Rot. Bonds6

About 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate

1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (PubChem CID 22805254) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
PubChem CID22805254
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12
InChIInChI=1S/C19H17N3O4S2/c23-15(8-14-2-1-7-27-14)20-16-17(24)22-10-12(11-28-18(16)22)9-21-5-3-13(4-6-21)19(25)26/h1-7,10,16,18H,8-9,11H2,(H-,20,23,25,26)/t16-,18+/m1/s1
InChIKeyNTEQBPLNPCQJRN-AEFFLSMTSA-N
XLogP-0.07
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate (CID 22805254) is 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)[O-])cc3)CS[C@@H]12.
What is the InChIKey of 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
The InChIKey is NTEQBPLNPCQJRN-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c23-15(8-14-2-1-7-27-14)20-16-17(24)22-10-12(11-28-18(16)22)9-21-5-3-13(4-6-21)19(25)26/h1-7,10,16,18H,8-9,11H2,(H-,20,23,25,26)/t16-,18+/m1/s1.
What are the key properties of 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate?
1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate has a molecular weight of 415.50 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 22805254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).