S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate

C30H33N5O3S — CID 129173039

IUPACS-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
SMILESCCSC(=O)N1CCN2Cc3cc(/C=C/C(=O)N4CC5C=C(c6ccccc6)CC5C4)cnc3NC(=O)C2C1
InChIInChI=1S/C30H33N5O3S/c1-2-39-30(38)34-11-10-33-18-25-12-20(15-31-28(25)32-29(37)26(33)19-34)8-9-27(36)35-16-23-13-22(14-24(23)17-35)21-6-4-3-5-7-21/h3-9,12-13,15,23-24,26H,2,10-11,14,16-19H2,1H3,(H,31,32,37)/b9-8+
InChIKeyVSJJJPRLIZVYFY-CMDGGOBGSA-N
MW543.69 g/mol
LogP3.97
Rot. Bonds4

About S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate

S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate (PubChem CID 129173039) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate.

Molecular Properties

Compound NameS-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
PubChem CID129173039
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC NameS-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
SMILESCCSC(=O)N1CCN2Cc3cc(/C=C/C(=O)N4CC5C=C(c6ccccc6)CC5C4)cnc3NC(=O)C2C1
InChIInChI=1S/C30H33N5O3S/c1-2-39-30(38)34-11-10-33-18-25-12-20(15-31-28(25)32-29(37)26(33)19-34)8-9-27(36)35-16-23-13-22(14-24(23)17-35)21-6-4-3-5-7-21/h3-9,12-13,15,23-24,26H,2,10-11,14,16-19H2,1H3,(H,31,32,37)/b9-8+
InChIKeyVSJJJPRLIZVYFY-CMDGGOBGSA-N
XLogP3.97
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate?
The IUPAC name of S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate (CID 129173039) is S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate.
What is the SMILES notation for S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate?
The canonical SMILES for S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate is CCSC(=O)N1CCN2Cc3cc(/C=C/C(=O)N4CC5C=C(c6ccccc6)CC5C4)cnc3NC(=O)C2C1.
What is the InChIKey of S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate?
The InChIKey is VSJJJPRLIZVYFY-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-2-39-30(38)34-11-10-33-18-25-12-20(15-31-28(25)32-29(37)26(33)19-34)8-9-27(36)35-16-23-13-22(14-24(23)17-35)21-6-4-3-5-7-21/h3-9,12-13,15,23-24,26H,2,10-11,14,16-19H2,1H3,(H,31,32,37)/b9-8+.
What are the key properties of S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate?
S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate has a molecular weight of 543.69 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate is sourced from PubChem (CID 129173039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).