(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

C25H28N2OS — CID 156597721

IUPAC(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(-c4ccccn4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H28N2OS/c1-24-13-11-20-22(27-23(29-20)19-5-3-4-14-26-19)18(24)7-6-15-16-8-9-21(28)25(16,2)12-10-17(15)24/h3-5,7,14-17H,6,8-13H2,1-2H3/t15-,16-,17-,24+,25-/m0/s1
InChIKeyGSOOWBQZCNNUDF-WSLFYVLFSA-N
MW404.58 g/mol
LogP5.96
Rot. Bonds1

About (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 156597721) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID156597721
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(-c4ccccn4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H28N2OS/c1-24-13-11-20-22(27-23(29-20)19-5-3-4-14-26-19)18(24)7-6-15-16-8-9-21(28)25(16,2)12-10-17(15)24/h3-5,7,14-17H,6,8-13H2,1-2H3/t15-,16-,17-,24+,25-/m0/s1
InChIKeyGSOOWBQZCNNUDF-WSLFYVLFSA-N
XLogP5.96
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The IUPAC name of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 156597721) is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.
What is the SMILES notation for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The canonical SMILES for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is C[C@]12CCc3sc(-c4ccccn4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is GSOOWBQZCNNUDF-WSLFYVLFSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-24-13-11-20-22(27-23(29-20)19-5-3-4-14-26-19)18(24)7-6-15-16-8-9-21(28)25(16,2)12-10-17(15)24/h3-5,7,14-17H,6,8-13H2,1-2H3/t15-,16-,17-,24+,25-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one has a molecular weight of 404.58 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is sourced from PubChem (CID 156597721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).