2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride

C21H29Cl2FN4OS — CID 69211708

IUPAC2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
SMILESCCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)C(CCOC)C1.Cl.Cl
InChIInChI=1S/C21H27FN4OS.2ClH/c1-4-16-12-17-20(26-9-8-25(2)15(13-26)7-10-27-3)23-18-6-5-14(22)11-19(18)24-21(17)28-16;;/h5-6,11-12,15,24H,4,7-10,13H2,1-3H3;2*1H
InChIKeyPMEJBWWOVNSGHR-UHFFFAOYSA-N
MW475.46 g/mol
LogP5.08
Rot. Bonds4

About 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride

2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride (PubChem CID 69211708) has the molecular formula C21H29Cl2FN4OS and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
PubChem CID69211708
Molecular FormulaC21H29Cl2FN4OS
Molecular Weight475.46 g/mol
Exact Mass474.14
IUPAC Name2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
SMILESCCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)C(CCOC)C1.Cl.Cl
InChIInChI=1S/C21H27FN4OS.2ClH/c1-4-16-12-17-20(26-9-8-25(2)15(13-26)7-10-27-3)23-18-6-5-14(22)11-19(18)24-21(17)28-16;;/h5-6,11-12,15,24H,4,7-10,13H2,1-3H3;2*1H
InChIKeyPMEJBWWOVNSGHR-UHFFFAOYSA-N
XLogP5.08
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride?
The IUPAC name of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride (CID 69211708) is 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride.
What is the SMILES notation for 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride?
The canonical SMILES for 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride is CCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCN(C)C(CCOC)C1.Cl.Cl.
What is the InChIKey of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride?
The InChIKey is PMEJBWWOVNSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS.2ClH/c1-4-16-12-17-20(26-9-8-25(2)15(13-26)7-10-27-3)23-18-6-5-14(22)11-19(18)24-21(17)28-16;;/h5-6,11-12,15,24H,4,7-10,13H2,1-3H3;2*1H.
What are the key properties of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride?
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride has a molecular weight of 475.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride is sourced from PubChem (CID 69211708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).