(1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione

C21H25NO2S — CID 134960616

IUPAC(1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
SMILESC[C@@H]1CN2C(=S)[C@H]3CCC4=C5[C@@H](CC[C@@]56C(=O)C1CC2[C@@]36C)CC4=O
InChIInChI=1S/C21H25NO2S/c1-10-9-22-16-8-13(10)18(24)21-6-5-11-7-15(23)12(17(11)21)3-4-14(19(22)25)20(16,21)2/h10-11,13-14,16H,3-9H2,1-2H3/t10-,11+,13?,14-,16?,20-,21+/m1/s1
InChIKeyWETDWZSLYHPRRN-XFZNNYNBSA-N
MW355.50 g/mol
LogP3.32
Rot. Bonds

About (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione

(1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione (PubChem CID 134960616) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione.

Molecular Properties

Compound Name(1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
PubChem CID134960616
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
SMILESC[C@@H]1CN2C(=S)[C@H]3CCC4=C5[C@@H](CC[C@@]56C(=O)C1CC2[C@@]36C)CC4=O
InChIInChI=1S/C21H25NO2S/c1-10-9-22-16-8-13(10)18(24)21-6-5-11-7-15(23)12(17(11)21)3-4-14(19(22)25)20(16,21)2/h10-11,13-14,16H,3-9H2,1-2H3/t10-,11+,13?,14-,16?,20-,21+/m1/s1
InChIKeyWETDWZSLYHPRRN-XFZNNYNBSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
The IUPAC name of (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione (CID 134960616) is (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione.
What is the SMILES notation for (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
The canonical SMILES for (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione is C[C@@H]1CN2C(=S)[C@H]3CCC4=C5[C@@H](CC[C@@]56C(=O)C1CC2[C@@]36C)CC4=O.
What is the InChIKey of (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
The InChIKey is WETDWZSLYHPRRN-XFZNNYNBSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-10-9-22-16-8-13(10)18(24)21-6-5-11-7-15(23)12(17(11)21)3-4-14(19(22)25)20(16,21)2/h10-11,13-14,16H,3-9H2,1-2H3/t10-,11+,13?,14-,16?,20-,21+/m1/s1.
What are the key properties of (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione?
(1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione has a molecular weight of 355.50 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,10S,16S)-2,6-dimethyl-9-sulfanylidene-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione is sourced from PubChem (CID 134960616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).