7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine

C16H16ClN3S2 — CID 12703439

IUPAC7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Sc3cscc32)CC1
InChIInChI=1S/C16H16ClN3S2/c1-19-4-6-20(7-5-19)16-12-9-21-10-15(12)22-14-3-2-11(17)8-13(14)18-16/h2-3,8-10H,4-7H2,1H3
InChIKeyIFYXGXDRWYWMOJ-UHFFFAOYSA-N
MW349.91 g/mol
LogP4.19
Rot. Bonds

About 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine

7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine (PubChem CID 12703439) has the molecular formula C16H16ClN3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine.

Molecular Properties

Compound Name7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine
PubChem CID12703439
Molecular FormulaC16H16ClN3S2
Molecular Weight349.91 g/mol
Exact Mass349.05
IUPAC Name7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Sc3cscc32)CC1
InChIInChI=1S/C16H16ClN3S2/c1-19-4-6-20(7-5-19)16-12-9-21-10-15(12)22-14-3-2-11(17)8-13(14)18-16/h2-3,8-10H,4-7H2,1H3
InChIKeyIFYXGXDRWYWMOJ-UHFFFAOYSA-N
XLogP4.19
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine?
The IUPAC name of 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine (CID 12703439) is 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine.
What is the SMILES notation for 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine?
The canonical SMILES for 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine is CN1CCN(C2=Nc3cc(Cl)ccc3Sc3cscc32)CC1.
What is the InChIKey of 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine?
The InChIKey is IFYXGXDRWYWMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S2/c1-19-4-6-20(7-5-19)16-12-9-21-10-15(12)22-14-3-2-11(17)8-13(14)18-16/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine?
7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine has a molecular weight of 349.91 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine is sourced from PubChem (CID 12703439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).