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

C22H15N3O7S5 — CID 70186606

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

(6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70186606) has the molecular formula C22H15N3O7S5 and a molecular weight of 593.71 g/mol. Its IUPAC name is (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70186606
• Molecular Formula: C22H15N3O7S5
• Molecular Weight: 593.71 g/mol
• Exact Mass: 592.95
• IUPAC Name: (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C=CSc3cc(=O)c4scc([N+](=O)[O-])c4s3)CS[C@@H]12
• InChI: InChI=1S/C22H15N3O7S5/c26-13-7-15(37-18-12(25(31)32)9-35-19(13)18)34-5-3-10-8-36-21-16(20(28)24(21)17(10)22(29)30)23-14(27)6-11-2-1-4-33-11/h1-5,7,9,16,21H,6,8H2,(H,23,27)(H,29,30)/t16?,21-/m0/s1
• InChIKey: WGXDHUCVISVTSV-MRNPHLECSA-N
• XLogP: 3.88
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70186606) is (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C=CSc3cc(=O)c4scc([N+](=O)[O-])c4s3)CS[C@@H]12.

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

The InChIKey is WGXDHUCVISVTSV-MRNPHLECSA-N. The full InChI is InChI=1S/C22H15N3O7S5/c26-13-7-15(37-18-12(25(31)32)9-35-19(13)18)34-5-3-10-8-36-21-16(20(28)24(21)17(10)22(29)30)23-14(27)6-11-2-1-4-33-11/h1-5,7,9,16,21H,6,8H2,(H,23,27)(H,29,30)/t16?,21-/m0/s1.

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

(6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 593.71 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70186606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).