(1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one

C22H23N3OS — CID 100824197

IUPAC(1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one
SMILESCCc1ccc(N2C(=O)[C@@H]3C[C@@H]4c5ccccc5N[C@@H]4[C@@H](C)N3C2=S)cc1
InChIInChI=1S/C22H23N3OS/c1-3-14-8-10-15(11-9-14)25-21(26)19-12-17-16-6-4-5-7-18(16)23-20(17)13(2)24(19)22(25)27/h4-11,13,17,19-20,23H,3,12H2,1-2H3/t13-,17-,19+,20-/m1/s1
InChIKeyFDFLEPBXEZVLTQ-VRPLWUDZSA-N
MW377.51 g/mol
LogP3.92
Rot. Bonds2

About (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one

(1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one (PubChem CID 100824197) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one
PubChem CID100824197
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one
SMILESCCc1ccc(N2C(=O)[C@@H]3C[C@@H]4c5ccccc5N[C@@H]4[C@@H](C)N3C2=S)cc1
InChIInChI=1S/C22H23N3OS/c1-3-14-8-10-15(11-9-14)25-21(26)19-12-17-16-6-4-5-7-18(16)23-20(17)13(2)24(19)22(25)27/h4-11,13,17,19-20,23H,3,12H2,1-2H3/t13-,17-,19+,20-/m1/s1
InChIKeyFDFLEPBXEZVLTQ-VRPLWUDZSA-N
XLogP3.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one?
The IUPAC name of (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one (CID 100824197) is (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one?
The canonical SMILES for (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one is CCc1ccc(N2C(=O)[C@@H]3C[C@@H]4c5ccccc5N[C@@H]4[C@@H](C)N3C2=S)cc1.
What is the InChIKey of (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one?
The InChIKey is FDFLEPBXEZVLTQ-VRPLWUDZSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-3-14-8-10-15(11-9-14)25-21(26)19-12-17-16-6-4-5-7-18(16)23-20(17)13(2)24(19)22(25)27/h4-11,13,17,19-20,23H,3,12H2,1-2H3/t13-,17-,19+,20-/m1/s1.
What are the key properties of (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one?
(1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one has a molecular weight of 377.51 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,15S)-13-(4-ethylphenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6-trien-14-one is sourced from PubChem (CID 100824197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).