(3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid

C21H23NO3S — CID 54249368

IUPAC(3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCC=C2c3ccccc3OCc3ccsc32)C1
InChIInChI=1S/C21H23NO3S/c23-21(24)15-5-3-10-22(13-15)11-4-7-18-17-6-1-2-8-19(17)25-14-16-9-12-26-20(16)18/h1-2,6-9,12,15H,3-5,10-11,13-14H2,(H,23,24)/t15-/m1/s1
InChIKeyQVQSGBMNKTYHTB-OAHLLOKOSA-N
MW369.49 g/mol
LogP4.26
Rot. Bonds4

About (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid

(3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid (PubChem CID 54249368) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid
PubChem CID54249368
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCC=C2c3ccccc3OCc3ccsc32)C1
InChIInChI=1S/C21H23NO3S/c23-21(24)15-5-3-10-22(13-15)11-4-7-18-17-6-1-2-8-19(17)25-14-16-9-12-26-20(16)18/h1-2,6-9,12,15H,3-5,10-11,13-14H2,(H,23,24)/t15-/m1/s1
InChIKeyQVQSGBMNKTYHTB-OAHLLOKOSA-N
XLogP4.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid (CID 54249368) is (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCC=C2c3ccccc3OCc3ccsc32)C1.
What is the InChIKey of (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid?
The InChIKey is QVQSGBMNKTYHTB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-21(24)15-5-3-10-22(13-15)11-4-7-18-17-6-1-2-8-19(17)25-14-16-9-12-26-20(16)18/h1-2,6-9,12,15H,3-5,10-11,13-14H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid?
(3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid has a molecular weight of 369.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(4H-thieno[3,2-c][1]benzoxepin-10-ylidene)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54249368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).