S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate

C33H33FN4O6S — CID 122576964

IUPACS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
SMILESC/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIInChI=1S/C33H33FN4O6S/c1-3-27-31(41)38-28(17-22-11-8-10-21-9-4-5-13-25(21)22)33(43)44-24(12-6-7-16-45-20(2)39)18-29(40)35-19-23-14-15-26(34)30(36-23)32(42)37-27/h3-6,8-15,24,28H,7,16-19H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/b12-6+,27-3-/t24-,28+/m1/s1
InChIKeyZGQJGFZYLCFMPD-MTESAMGJSA-N
MW632.71 g/mol
LogP3.89
Rot. Bonds6

About S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (PubChem CID 122576964) has the molecular formula C33H33FN4O6S and a molecular weight of 632.71 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
PubChem CID122576964
Molecular FormulaC33H33FN4O6S
Molecular Weight632.71 g/mol
Exact Mass632.21
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
SMILESC/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIInChI=1S/C33H33FN4O6S/c1-3-27-31(41)38-28(17-22-11-8-10-21-9-4-5-13-25(21)22)33(43)44-24(12-6-7-16-45-20(2)39)18-29(40)35-19-23-14-15-26(34)30(36-23)32(42)37-27/h3-6,8-15,24,28H,7,16-19H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/b12-6+,27-3-/t24-,28+/m1/s1
InChIKeyZGQJGFZYLCFMPD-MTESAMGJSA-N
XLogP3.89
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate (CID 122576964) is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate is C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2cccc3ccccc23)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?
The InChIKey is ZGQJGFZYLCFMPD-MTESAMGJSA-N. The full InChI is InChI=1S/C33H33FN4O6S/c1-3-27-31(41)38-28(17-22-11-8-10-21-9-4-5-13-25(21)22)33(43)44-24(12-6-7-16-45-20(2)39)18-29(40)35-19-23-14-15-26(34)30(36-23)32(42)37-27/h3-6,8-15,24,28H,7,16-19H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/b12-6+,27-3-/t24-,28+/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate?
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate has a molecular weight of 632.71 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 122576964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).