ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C61H56F2N4O13S4 — CID 143173354

About ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 143173354) has the molecular formula C61H56F2N4O13S4 and a molecular weight of 1219.40 g/mol. Its IUPAC name is ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 143173354
• Molecular Formula: C61H56F2N4O13S4
• Molecular Weight: 1219.40 g/mol
• Exact Mass: 1218.27
• IUPAC Name: ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(/C=C/COc2cc3c(cc2F)C2(OC(=O)c4ccccc42)c2cc(F)c(OC/C=C/C4=C(C(=O)OCC=C)N5C(=O)C(NC(=O)Cc6cccs6)C5SC4)cc2O3)CSC2C(NC=O)C(=O)N12.CC.CCc1cccs1
• InChI: InChI=1S/C53H42F2N4O13S3.C6H8S.C2H6/c1-3-15-69-51(65)44-28(25-74-48-42(56-27-60)46(62)58(44)48)10-7-17-67-39-23-37-33(21-35(39)54)53(32-14-6-5-13-31(32)50(64)72-53)34-22-36(55)40(24-38(34)71-37)68-18-8-11-29-26-75-49-43(57-41(61)20-30-12-9-19-73-30)47(63)59(49)45(29)52(66)70-16-4-2;1-2-6-4-3-5-7-6;1-2/h3-14,19,21-24,27,42-43,48-49H,1-2,15-18,20,25-26H2,(H,56,60)(H,57,61);3-5H,2H2,1H3;1-2H3/b10-7+,11-8+
• InChIKey: CZQXZQAPGAHFPQ-VHZUSOFISA-N
• XLogP: 9.44
• TPSA: 205.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.40
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 143173354) is ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C(/C=C/COc2cc3c(cc2F)C2(OC(=O)c4ccccc42)c2cc(F)c(OC/C=C/C4=C(C(=O)OCC=C)N5C(=O)C(NC(=O)Cc6cccs6)C5SC4)cc2O3)CSC2C(NC=O)C(=O)N12.CC.CCc1cccs1.

What is the InChIKey of ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CZQXZQAPGAHFPQ-VHZUSOFISA-N. The full InChI is InChI=1S/C53H42F2N4O13S3.C6H8S.C2H6/c1-3-15-69-51(65)44-28(25-74-48-42(56-27-60)46(62)58(44)48)10-7-17-67-39-23-37-33(21-35(39)54)53(32-14-6-5-13-31(32)50(64)72-53)34-22-36(55)40(24-38(34)71-37)68-18-8-11-29-26-75-49-43(57-41(61)20-30-12-9-19-73-30)47(63)59(49)45(29)52(66)70-16-4-2;1-2-6-4-3-5-7-6;1-2/h3-14,19,21-24,27,42-43,48-49H,1-2,15-18,20,25-26H2,(H,56,60)(H,57,61);3-5H,2H2,1H3;1-2H3/b10-7+,11-8+;;.

What are the key properties of ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1219.40 g/mol, XLogP of 9.44, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-ethylthiophene;prop-2-enyl 3-[(E)-3-[2',7'-difluoro-3-oxo-6'-[(E)-3-[8-oxo-2-prop-2-enoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enoxy]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyprop-1-enyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 143173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).