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

C20H25FN4OS — CID 69210072

IUPAC2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCNC(CCOC)C1
InChIInChI=1S/C20H25FN4OS/c1-3-15-11-16-19(25-8-7-22-14(12-25)6-9-26-2)23-17-5-4-13(21)10-18(17)24-20(16)27-15/h4-5,10-11,14,22,24H,3,6-9,12H2,1-2H3
InChIKeySHHZSTOQPBZHCU-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.90
Rot. Bonds4

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

2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 69210072) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID69210072
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCNC(CCOC)C1
InChIInChI=1S/C20H25FN4OS/c1-3-15-11-16-19(25-8-7-22-14(12-25)6-9-26-2)23-17-5-4-13(21)10-18(17)24-20(16)27-15/h4-5,10-11,14,22,24H,3,6-9,12H2,1-2H3
InChIKeySHHZSTOQPBZHCU-UHFFFAOYSA-N
XLogP3.90
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 10386749
7-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 142859933
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
2-ethyl-7-fluoro-4-piperidin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135704101
(11E,13Z)-5-ethyl-12-fluoro-8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-4-thia-2,9-diazatricyclo[8.6.0.03,7]hexadeca-1(10),3(7),5,8,11,13-hexaene;molecular hydrogen
CID 142812408
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
CID 58625937
4-[(3S)-3,4-dimethylpiperazin-1-yl]-8-fluoro-2-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 71192573
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 69210072) is 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is CCc1cc2c(s1)Nc1cc(F)ccc1N=C2N1CCNC(CCOC)C1.
What is the InChIKey of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is SHHZSTOQPBZHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-3-15-11-16-19(25-8-7-22-14(12-25)6-9-26-2)23-17-5-4-13(21)10-18(17)24-20(16)27-15/h4-5,10-11,14,22,24H,3,6-9,12H2,1-2H3.
What are the key properties of 2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 388.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 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)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 69210072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).