[(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol

C18H21N3OS — CID 54475824

IUPAC[(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol
SMILESNC1=Nc2ccc(CN3CCC[C@H]3CO)cc2Cc2ccsc21
InChIInChI=1S/C18H21N3OS/c19-18-17-13(5-7-23-17)9-14-8-12(3-4-16(14)20-18)10-21-6-1-2-15(21)11-22/h3-5,7-8,15,22H,1-2,6,9-11H2,(H2,19,20)/t15-/m0/s1
InChIKeyXLMSRERECYRASR-HNNXBMFYSA-N
MW327.45 g/mol
LogP2.65
Rot. Bonds3

About [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 54475824) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol
PubChem CID54475824
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol
SMILESNC1=Nc2ccc(CN3CCC[C@H]3CO)cc2Cc2ccsc21
InChIInChI=1S/C18H21N3OS/c19-18-17-13(5-7-23-17)9-14-8-12(3-4-16(14)20-18)10-21-6-1-2-15(21)11-22/h3-5,7-8,15,22H,1-2,6,9-11H2,(H2,19,20)/t15-/m0/s1
InChIKeyXLMSRERECYRASR-HNNXBMFYSA-N
XLogP2.65
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol (CID 54475824) is [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol is NC1=Nc2ccc(CN3CCC[C@H]3CO)cc2Cc2ccsc21.
What is the InChIKey of [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is XLMSRERECYRASR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3OS/c19-18-17-13(5-7-23-17)9-14-8-12(3-4-16(14)20-18)10-21-6-1-2-15(21)11-22/h3-5,7-8,15,22H,1-2,6,9-11H2,(H2,19,20)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 327.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-amino-10H-thieno[2,3-c][1]benzazepin-8-yl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 54475824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).