7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N2O6S4 — CID 10744336

About 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10744336) has the molecular formula C20H20N2O6S4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10744336
• Molecular Formula: C20H20N2O6S4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.02
• IUPAC Name: 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cc(=O)c4sccc4s3)CSC12
• InChI: InChI=1S/C20H20N2O6S4/c1-20(2,3)28-19(27)21-13-16(24)22-14(18(25)26)9(8-31-17(13)22)7-30-12-6-10(23)15-11(32-12)4-5-29-15/h4-6,13,17H,7-8H2,1-3H3,(H,21,27)(H,25,26)
• InChIKey: WLSLBLRIKWLDCR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10744336) is 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cc(=O)c4sccc4s3)CSC12.

What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WLSLBLRIKWLDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S4/c1-20(2,3)28-19(27)21-13-16(24)22-14(18(25)26)9(8-31-17(13)22)7-30-12-6-10(23)15-11(32-12)4-5-29-15/h4-6,13,17H,7-8H2,1-3H3,(H,21,27)(H,25,26).

What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 512.66 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10744336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).