(6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H17N3O7S4 — CID 70187104

About (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70187104) has the molecular formula C24H17N3O7S4 and a molecular weight of 587.68 g/mol. Its IUPAC name is (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70187104
• Molecular Formula: C24H17N3O7S4
• Molecular Weight: 587.68 g/mol
• Exact Mass: 586.99
• IUPAC Name: (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3cc(=O)c4scc([N+](=O)[O-])c4s3)CS[C@H]12
• InChI: InChI=1S/C24H17N3O7S4/c28-15-9-17(38-20-14(27(33)34)11-36-21(15)20)35-7-6-13-10-37-23-18(22(30)26(23)19(13)24(31)32)25-16(29)8-12-4-2-1-3-5-12/h1-7,9,11,18,23H,8,10H2,(H,25,29)(H,31,32)/b7-6+/t18?,23-/m1/s1
• InChIKey: GKUMPVBQRPBWEG-XHYPKJOWSA-N
• XLogP: 3.82
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70187104) is (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(/C=C/Sc3cc(=O)c4scc([N+](=O)[O-])c4s3)CS[C@H]12.

What is the InChIKey of (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GKUMPVBQRPBWEG-XHYPKJOWSA-N. The full InChI is InChI=1S/C24H17N3O7S4/c28-15-9-17(38-20-14(27(33)34)11-36-21(15)20)35-7-6-13-10-37-23-18(22(30)26(23)19(13)24(31)32)25-16(29)8-12-4-2-1-3-5-12/h1-7,9,11,18,23H,8,10H2,(H,25,29)(H,31,32)/b7-6+/t18?,23-/m1/s1.

What are the key properties of (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 587.68 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70187104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).