(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C20H25N5O2S — CID 171385235

IUPAC(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1sc2ncnc(N3C[C@H]4C[C@@H](C3)[C@H](C(N)=O)N3C(=O)CCC[C@@H]43)c2c1C
InChIInChI=1S/C20H25N5O2S/c1-10-11(2)28-20-16(10)19(22-9-23-20)24-7-12-6-13(8-24)17(18(21)27)25-14(12)4-3-5-15(25)26/h9,12-14,17H,3-8H2,1-2H3,(H2,21,27)/t12-,13+,14+,17-/m1/s1
InChIKeyXBGXZJXIXFLBGK-XJIUQZFPSA-N
MW399.52 g/mol
LogP2.00
Rot. Bonds2

About (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171385235) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171385235
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1sc2ncnc(N3C[C@H]4C[C@@H](C3)[C@H](C(N)=O)N3C(=O)CCC[C@@H]43)c2c1C
InChIInChI=1S/C20H25N5O2S/c1-10-11(2)28-20-16(10)19(22-9-23-20)24-7-12-6-13(8-24)17(18(21)27)25-14(12)4-3-5-15(25)26/h9,12-14,17H,3-8H2,1-2H3,(H2,21,27)/t12-,13+,14+,17-/m1/s1
InChIKeyXBGXZJXIXFLBGK-XJIUQZFPSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide 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 (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171385235) is (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is Cc1sc2ncnc(N3C[C@H]4C[C@@H](C3)[C@H](C(N)=O)N3C(=O)CCC[C@@H]43)c2c1C.
What is the InChIKey of (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is XBGXZJXIXFLBGK-XJIUQZFPSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-10-11(2)28-20-16(10)19(22-9-23-20)24-7-12-6-13(8-24)17(18(21)27)25-14(12)4-3-5-15(25)26/h9,12-14,17H,3-8H2,1-2H3,(H2,21,27)/t12-,13+,14+,17-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171385235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).