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

C22H16N2O5S5 — CID 70186615

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

(6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70186615) has the molecular formula C22H16N2O5S5 and a molecular weight of 548.71 g/mol. Its IUPAC name is (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70186615
• Molecular Formula: C22H16N2O5S5
• Molecular Weight: 548.71 g/mol
• Exact Mass: 547.97
• IUPAC Name: (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-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)c4sccc4s3)CS[C@@H]12
• InChI: InChI=1S/C22H16N2O5S5/c25-13-9-16(34-14-4-7-32-19(13)14)31-6-3-11-10-33-21-17(20(27)24(21)18(11)22(28)29)23-15(26)8-12-2-1-5-30-12/h1-7,9,17,21H,8,10H2,(H,23,26)(H,28,29)/t17?,21-/m0/s1
• InChIKey: KUQFFFHILCMGJQ-LFABVHOISA-N
• XLogP: 3.97
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70186615) is (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-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)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-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)c4sccc4s3)CS[C@@H]12.

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

The InChIKey is KUQFFFHILCMGJQ-LFABVHOISA-N. The full InChI is InChI=1S/C22H16N2O5S5/c25-13-9-16(34-14-4-7-32-19(13)14)31-6-3-11-10-33-21-17(20(27)24(21)18(11)22(28)29)23-15(26)8-12-2-1-5-30-12/h1-7,9,17,21H,8,10H2,(H,23,26)(H,28,29)/t17?,21-/m0/s1.

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

(6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.71 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70186615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).