(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one

C25H26N2OS — CID 11729115

IUPAC(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one
SMILESC/C=C1/CN(CCSc2ccccc2)[C@H]2C[C@@H]1CC(=O)n1c2cc2ccccc21
InChIInChI=1S/C25H26N2OS/c1-2-18-17-26(12-13-29-21-9-4-3-5-10-21)23-15-20(18)16-25(28)27-22-11-7-6-8-19(22)14-24(23)27/h2-11,14,20,23H,12-13,15-17H2,1H3/b18-2-/t20-,23+/m1/s1
InChIKeyUHEWTZVVACHOOP-CLYFBZTCSA-N
MW402.56 g/mol
LogP5.79
Rot. Bonds4

About (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one

(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one (PubChem CID 11729115) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one.

Molecular Properties

Compound Name(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one
PubChem CID11729115
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one
SMILESC/C=C1/CN(CCSc2ccccc2)[C@H]2C[C@@H]1CC(=O)n1c2cc2ccccc21
InChIInChI=1S/C25H26N2OS/c1-2-18-17-26(12-13-29-21-9-4-3-5-10-21)23-15-20(18)16-25(28)27-22-11-7-6-8-19(22)14-24(23)27/h2-11,14,20,23H,12-13,15-17H2,1H3/b18-2-/t20-,23+/m1/s1
InChIKeyUHEWTZVVACHOOP-CLYFBZTCSA-N
XLogP5.79
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one?
The IUPAC name of (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one (CID 11729115) is (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one.
What is the SMILES notation for (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one?
The canonical SMILES for (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one is C/C=C1/CN(CCSc2ccccc2)[C@H]2C[C@@H]1CC(=O)n1c2cc2ccccc21.
What is the InChIKey of (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one?
The InChIKey is UHEWTZVVACHOOP-CLYFBZTCSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-2-18-17-26(12-13-29-21-9-4-3-5-10-21)23-15-20(18)16-25(28)27-22-11-7-6-8-19(22)14-24(23)27/h2-11,14,20,23H,12-13,15-17H2,1H3/b18-2-/t20-,23+/m1/s1.
What are the key properties of (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one?
(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one has a molecular weight of 402.56 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one is sourced from PubChem (CID 11729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).