(6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H27N3O6S4 — CID 70187138

About (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70187138) has the molecular formula C28H27N3O6S4 and a molecular weight of 629.81 g/mol. Its IUPAC name is (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-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-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70187138
• Molecular Formula: C28H27N3O6S4
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.08
• IUPAC Name: (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-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=CSc3cc(=O)c4ccc(N5CCOCC5)cc4s3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C28H27N3O6S4/c32-20-14-23(41-21-12-17(3-4-19(20)21)30-6-8-37-9-7-30)39-11-5-28(27(35)36)15-31-25(34)24(26(31)40-16-28)29-22(33)13-18-2-1-10-38-18/h1-5,10-12,14,24,26H,6-9,13,15-16H2,(H,29,33)(H,35,36)/t24?,26-,28?/m1/s1
• InChIKey: SYYKIDRVMHWHOK-ZXZCYCBTSA-N
• XLogP: 3.48
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-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-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70187138) is (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-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-(7-morpholin-4-yl-4-oxothiochromen-2-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-(7-morpholin-4-yl-4-oxothiochromen-2-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=CSc3cc(=O)c4ccc(N5CCOCC5)cc4s3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is SYYKIDRVMHWHOK-ZXZCYCBTSA-N. The full InChI is InChI=1S/C28H27N3O6S4/c32-20-14-23(41-21-12-17(3-4-19(20)21)30-6-8-37-9-7-30)39-11-5-28(27(35)36)15-31-25(34)24(26(31)40-16-28)29-22(33)13-18-2-1-10-38-18/h1-5,10-12,14,24,26H,6-9,13,15-16H2,(H,29,33)(H,35,36)/t24?,26-,28?/m1/s1.

What are the key properties of (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-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 629.81 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-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 70187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).