(6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H18N6O5S2 — CID 56610017

About (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56610017) has the molecular formula C20H18N6O5S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56610017
• Molecular Formula: C20H18N6O5S2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.08
• IUPAC Name: (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CCn1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3S(=O)C2)n1
• InChI: InChI=1S/C20H18N6O5S2/c1-2-8-25-23-20(22-24-25)32-10-13-11-33(31)18-15(17(28)26(18)16(13)19(29)30)21-14(27)9-12-6-4-3-5-7-12/h1,3-7,15,18H,8-11H2,(H,21,27)(H,29,30)/t15?,18-,33?/m0/s1
• InChIKey: WAVDHXBUTBPJEA-NPZYSPILSA-N
• XLogP: -0.60
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56610017) is (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCn1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3S(=O)C2)n1.

What is the InChIKey of (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WAVDHXBUTBPJEA-NPZYSPILSA-N. The full InChI is InChI=1S/C20H18N6O5S2/c1-2-8-25-23-20(22-24-25)32-10-13-11-33(31)18-15(17(28)26(18)16(13)19(29)30)21-14(27)9-12-6-4-3-5-7-12/h1,3-7,15,18H,8-11H2,(H,21,27)(H,29,30)/t15?,18-,33?/m0/s1.

What are the key properties of (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 486.54 g/mol, XLogP of -0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5,8-dioxo-7-[(2-phenylacetyl)amino]-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56610017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).