S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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

C29H31FN4O6S — CID 73387370

IUPACS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H31FN4O6S/c1-3-22-27(37)34-24(15-19-9-5-4-6-10-19)29(39)40-20(11-7-8-14-41-18(2)35)16-26(36)31-17-25-21(30)12-13-23(32-25)28(38)33-22/h3-7,9-13,20,24H,8,14-17H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b11-7+,22-3-/t20-,24+/m1/s1
InChIKeyWKPBLMQBOQPWGG-PXEJMEJASA-N
MW582.65 g/mol
LogP2.74
Rot. Bonds6

About S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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 73387370) has the molecular formula C29H31FN4O6S and a molecular weight of 582.65 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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 CID73387370
Molecular FormulaC29H31FN4O6S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C29H31FN4O6S/c1-3-22-27(37)34-24(15-19-9-5-4-6-10-19)29(39)40-20(11-7-8-14-41-18(2)35)16-26(36)31-17-25-21(30)12-13-23(32-25)28(38)33-22/h3-7,9-13,20,24H,8,14-17H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b11-7+,22-3-/t20-,24+/m1/s1
InChIKeyWKPBLMQBOQPWGG-PXEJMEJASA-N
XLogP2.74
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 52.74
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)-7-benzyl-4-ethylidene-16-fluoro-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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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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 73387370) is S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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 WKPBLMQBOQPWGG-PXEJMEJASA-N. The full InChI is InChI=1S/C29H31FN4O6S/c1-3-22-27(37)34-24(15-19-9-5-4-6-10-19)29(39)40-20(11-7-8-14-41-18(2)35)16-26(36)31-17-25-21(30)12-13-23(32-25)28(38)33-22/h3-7,9-13,20,24H,8,14-17H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/b11-7+,22-3-/t20-,24+/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-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 582.65 g/mol, XLogP of 2.74, 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)-7-benzyl-4-ethylidene-16-fluoro-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 73387370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).