1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium

C17H22N2S2+2 — CID 6947806

IUPAC1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H]2c3ccccc3CSc3sccc32)CC1
InChIInChI=1S/C17H20N2S2/c1-18-7-9-19(10-8-18)16-14-5-3-2-4-13(14)12-21-17-15(16)6-11-20-17/h2-6,11,16H,7-10,12H2,1H3/p+2/t16-/m1/s1
InChIKeyIRBXOKWRMBPZAM-MRXNPFEDSA-P
MW318.51 g/mol
LogP0.86
Rot. Bonds1

About 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium

1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium (PubChem CID 6947806) has the molecular formula C17H22N2S2+2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium
PubChem CID6947806
Molecular FormulaC17H22N2S2+2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H]2c3ccccc3CSc3sccc32)CC1
InChIInChI=1S/C17H20N2S2/c1-18-7-9-19(10-8-18)16-14-5-3-2-4-13(14)12-21-17-15(16)6-11-20-17/h2-6,11,16H,7-10,12H2,1H3/p+2/t16-/m1/s1
InChIKeyIRBXOKWRMBPZAM-MRXNPFEDSA-P
XLogP0.86
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium (CID 6947806) is 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+]([C@@H]2c3ccccc3CSc3sccc32)CC1.
What is the InChIKey of 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium?
The InChIKey is IRBXOKWRMBPZAM-MRXNPFEDSA-P. The full InChI is InChI=1S/C17H20N2S2/c1-18-7-9-19(10-8-18)16-14-5-3-2-4-13(14)12-21-17-15(16)6-11-20-17/h2-6,11,16H,7-10,12H2,1H3/p+2/t16-/m1/s1.
What are the key properties of 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium?
1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium has a molecular weight of 318.51 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10R)-5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 6947806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).