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

C22H17BrN2O5S5 — CID 70187096

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

(6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70187096) has the molecular formula C22H17BrN2O5S5 and a molecular weight of 629.63 g/mol. Its IUPAC name is (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70187096
• Molecular Formula: C22H17BrN2O5S5
• Molecular Weight: 629.63 g/mol
• Exact Mass: 627.89
• IUPAC Name: (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2CC(C=CSc3sc4ccsc4c(=O)c3Br)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C22H17BrN2O5S5/c23-14-16(27)17-12(3-6-32-17)35-20(14)33-7-4-22(21(29)30)9-25-18(28)15(19(25)34-10-22)24-13(26)8-11-2-1-5-31-11/h1-7,15,19H,8-10H2,(H,24,26)(H,29,30)/t15?,19-,22?/m1/s1
• InChIKey: QQKWCKATCTYSKN-JOXBDYEASA-N
• XLogP: 4.47
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70187096) is (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2CC(C=CSc3sc4ccsc4c(=O)c3Br)(C(=O)O)CS[C@H]12.

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

The InChIKey is QQKWCKATCTYSKN-JOXBDYEASA-N. The full InChI is InChI=1S/C22H17BrN2O5S5/c23-14-16(27)17-12(3-6-32-17)35-20(14)33-7-4-22(21(29)30)9-25-18(28)15(19(25)34-10-22)24-13(26)8-11-2-1-5-31-11/h1-7,15,19H,8-10H2,(H,24,26)(H,29,30)/t15?,19-,22?/m1/s1.

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

(6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 629.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70187096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).