sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride

C17H14N3NaO7S2 — CID 173396352

IUPACsodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)C(c1cccs1)N1C(=O)c2ccccc2C1=O.[H-].[Na+]
InChIInChI=1S/C17H13N3O7S2.Na.H/c21-14(18-11-8-19(17(11)24)29(25,26)27)13(12-6-3-7-28-12)20-15(22)9-4-1-2-5-10(9)16(20)23;;/h1-7,11,13H,8H2,(H,18,21)(H,25,26,27);;/q;+1;-1
InChIKeyQSMHDIWBBAVOCP-UHFFFAOYSA-N
MW459.44 g/mol
LogP-2.67
Rot. Bonds5

About sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride

sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173396352) has the molecular formula C17H14N3NaO7S2 and a molecular weight of 459.44 g/mol. Its IUPAC name is sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
PubChem CID173396352
Molecular FormulaC17H14N3NaO7S2
Molecular Weight459.44 g/mol
Exact Mass459.02
IUPAC Namesodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)C(c1cccs1)N1C(=O)c2ccccc2C1=O.[H-].[Na+]
InChIInChI=1S/C17H13N3O7S2.Na.H/c21-14(18-11-8-19(17(11)24)29(25,26)27)13(12-6-3-7-28-12)20-15(22)9-4-1-2-5-10(9)16(20)23;;/h1-7,11,13H,8H2,(H,18,21)(H,25,26,27);;/q;+1;-1
InChIKeyQSMHDIWBBAVOCP-UHFFFAOYSA-N
XLogP-2.67
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride (CID 173396352) is sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride is O=C(NC1CN(S(=O)(=O)O)C1=O)C(c1cccs1)N1C(=O)c2ccccc2C1=O.[H-].[Na+].
What is the InChIKey of sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The InChIKey is QSMHDIWBBAVOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O7S2.Na.H/c21-14(18-11-8-19(17(11)24)29(25,26)27)13(12-6-3-7-28-12)20-15(22)9-4-1-2-5-10(9)16(20)23;;/h1-7,11,13H,8H2,(H,18,21)(H,25,26,27);;/q;+1;-1.
What are the key properties of sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 459.44 g/mol, XLogP of -2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173396352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).