3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C52H40Cl2N4O15S4 — CID 89386062

About 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89386062) has the molecular formula C52H40Cl2N4O15S4 and a molecular weight of 1160.08 g/mol. Its IUPAC name is 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 89386062
• Molecular Formula: C52H40Cl2N4O15S4
• Molecular Weight: 1160.08 g/mol
• Exact Mass: 1158.08
• IUPAC Name: 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/COc3cc4c(cc3Cl)C3(OC(=O)C5C=CC=CC53)c3cc(Cl)c(OC/C=C/C5=C(C(=O)O)N6C(=O)C(NC(=O)Cc7cccs7)C6S(=O)C5)cc3O4)CS(=O)C12
• InChI: InChI=1S/C52H40Cl2N4O15S4/c53-33-19-31-35(21-37(33)70-13-3-7-25-23-76(68)47-41(45(61)57(47)43(25)49(63)64)55-39(59)17-27-9-5-15-74-27)72-36-22-38(34(54)20-32(36)52(31)30-12-2-1-11-29(30)51(67)73-52)71-14-4-8-26-24-77(69)48-42(46(62)58(48)44(26)50(65)66)56-40(60)18-28-10-6-16-75-28/h1-12,15-16,19-22,29-30,41-42,47-48H,13-14,17-18,23-24H2,(H,55,59)(H,56,60)(H,63,64)(H,65,66)/b7-3+,8-4+
• InChIKey: SKZIRGRNVXOVHA-FCXRPNKRSA-N
• XLogP: 5.24
• TPSA: 261.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.08
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 89386062) is 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/COc3cc4c(cc3Cl)C3(OC(=O)C5C=CC=CC53)c3cc(Cl)c(OC/C=C/C5=C(C(=O)O)N6C(=O)C(NC(=O)Cc7cccs7)C6S(=O)C5)cc3O4)CS(=O)C12.

What is the InChIKey of 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SKZIRGRNVXOVHA-FCXRPNKRSA-N. The full InChI is InChI=1S/C52H40Cl2N4O15S4/c53-33-19-31-35(21-37(33)70-13-3-7-25-23-76(68)47-41(45(61)57(47)43(25)49(63)64)55-39(59)17-27-9-5-15-74-27)72-36-22-38(34(54)20-32(36)52(31)30-12-2-1-11-29(30)51(67)73-52)71-14-4-8-26-24-77(69)48-42(46(62)58(48)44(26)50(65)66)56-40(60)18-28-10-6-16-75-28/h1-12,15-16,19-22,29-30,41-42,47-48H,13-14,17-18,23-24H2,(H,55,59)(H,56,60)(H,63,64)(H,65,66)/b7-3+,8-4+.

What are the key properties of 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1160.08 g/mol, XLogP of 5.24, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[6'-[(E)-3-[2-carboxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]-2',7'-dichloro-3-oxospiro[3a,7a-dihydro-2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89386062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).