4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine

C20H25N3OS2 — CID 58758652

IUPAC4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Sc3sc(C)cc32)CCN1C
InChIInChI=1S/C20H25N3OS2/c1-14-12-16-19(23-10-9-22(2)15(13-23)8-11-24-3)21-17-6-4-5-7-18(17)26-20(16)25-14/h4-7,12,15H,8-11,13H2,1-3H3/t15-/m0/s1
InChIKeyRLSZOYMRGHEGJZ-HNNXBMFYSA-N
MW387.57 g/mol
LogP4.25
Rot. Bonds3

About 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine

4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine (PubChem CID 58758652) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine.

Molecular Properties

Compound Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine
PubChem CID58758652
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Sc3sc(C)cc32)CCN1C
InChIInChI=1S/C20H25N3OS2/c1-14-12-16-19(23-10-9-22(2)15(13-23)8-11-24-3)21-17-6-4-5-7-18(17)26-20(16)25-14/h4-7,12,15H,8-11,13H2,1-3H3/t15-/m0/s1
InChIKeyRLSZOYMRGHEGJZ-HNNXBMFYSA-N
XLogP4.25
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine?
The IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine (CID 58758652) is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine.
What is the SMILES notation for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine?
The canonical SMILES for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine is COCC[C@H]1CN(C2=Nc3ccccc3Sc3sc(C)cc32)CCN1C.
What is the InChIKey of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine?
The InChIKey is RLSZOYMRGHEGJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-14-12-16-19(23-10-9-22(2)15(13-23)8-11-24-3)21-17-6-4-5-7-18(17)26-20(16)25-14/h4-7,12,15H,8-11,13H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine?
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine has a molecular weight of 387.57 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine is sourced from PubChem (CID 58758652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).