S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate

C30H34N4O7S2 — CID 73387486

IUPACS-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
SMILESC/C=C1/NC(=O)c2ccc(SC)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C30H34N4O7S2/c1-4-22-28(38)34-24(15-19-8-10-20(36)11-9-19)30(40)41-21(7-5-6-14-43-18(2)35)16-27(37)31-17-25-26(42-3)13-12-23(32-25)29(39)33-22/h4-5,7-13,21,24,36H,6,14-17H2,1-3H3,(H,31,37)(H,33,39)(H,34,38)/b7-5+,22-4+/t21-,24+/m1/s1
InChIKeyGGHALQROXSPGIG-LBWUPJAHSA-N
MW626.76 g/mol
LogP3.03
Rot. Bonds7

About S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate (PubChem CID 73387486) has the molecular formula C30H34N4O7S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
PubChem CID73387486
Molecular FormulaC30H34N4O7S2
Molecular Weight626.76 g/mol
Exact Mass626.19
IUPAC NameS-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
SMILESC/C=C1/NC(=O)c2ccc(SC)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C30H34N4O7S2/c1-4-22-28(38)34-24(15-19-8-10-20(36)11-9-19)30(40)41-21(7-5-6-14-43-18(2)35)16-27(37)31-17-25-26(42-3)13-12-23(32-25)29(39)33-22/h4-5,7-13,21,24,36H,6,14-17H2,1-3H3,(H,31,37)(H,33,39)(H,34,38)/b7-5+,22-4+/t21-,24+/m1/s1
InChIKeyGGHALQROXSPGIG-LBWUPJAHSA-N
XLogP3.03
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate with MolForge

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Related Compounds

S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
CID 73387468
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-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 122576965
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-methylsulfanyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 73387483
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-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-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-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-2,5,8,12-tetraoxo-7-propan-2-yl-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-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 158831046
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
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 144798015
(4Z,7S,10S)-4-ethylidene-17-fluoro-7-[(4-hydroxyphenyl)methyl]-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-(naphthalen-1-ylmethyl)-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-17-fluoro-7-(naphthalen-1-ylmethyl)-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone
CID 160644200
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,18,19-pentazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,18,19-pentazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate;bis(S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,18,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate);S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
CID 162064434
ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-methyl-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-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] octanethioate
CID 158819910
S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-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] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate
CID 159326284
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] butanethioate
CID 73387268
S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 144797970

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate (CID 73387486) is S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate is C/C=C1/NC(=O)c2ccc(SC)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate?
The InChIKey is GGHALQROXSPGIG-LBWUPJAHSA-N. The full InChI is InChI=1S/C30H34N4O7S2/c1-4-22-28(38)34-24(15-19-8-10-20(36)11-9-19)30(40)41-21(7-5-6-14-43-18(2)35)16-27(37)31-17-25-26(42-3)13-12-23(32-25)29(39)33-22/h4-5,7-13,21,24,36H,6,14-17H2,1-3H3,(H,31,37)(H,33,39)(H,34,38)/b7-5+,22-4+/t21-,24+/m1/s1.
What are the key properties of S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate?
S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate has a molecular weight of 626.76 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(4E,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 73387486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).