ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate

C20H23FN4O2S — CID 135570622

IUPACethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3sc(CC)cc32)CC1
InChIInChI=1S/C20H23FN4O2S/c1-3-14-12-15-18(24-7-9-25(10-8-24)20(26)27-4-2)22-17-11-13(21)5-6-16(17)23-19(15)28-14/h5-6,11-12,23H,3-4,7-10H2,1-2H3
InChIKeyHHPKYVWRJSKFCM-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.36
Rot. Bonds2

About ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate

ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (PubChem CID 135570622) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
PubChem CID135570622
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Nameethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3sc(CC)cc32)CC1
InChIInChI=1S/C20H23FN4O2S/c1-3-14-12-15-18(24-7-9-25(10-8-24)20(26)27-4-2)22-17-11-13(21)5-6-16(17)23-19(15)28-14/h5-6,11-12,23H,3-4,7-10H2,1-2H3
InChIKeyHHPKYVWRJSKFCM-UHFFFAOYSA-N
XLogP4.36
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

Olanzapine
CID 135398745
Flumezapine
CID 135413528
Desmethylolanzapine
CID 135446209
Olanzapine-N-oxide
CID 135409492
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-ethyl-7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135570628
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-3-methyl-4-(4-methyl-1-piperazinyl)-
CID 135704084
10H-Thieno(2,3-b)(1,5)benzodiazepine, 7-fluoro-4-(4-methyl-1-piperazinyl)-
CID 135746681
10-(4-Methyl-piperazin-1-yl)-4H-3-thia-4,9-diaza-benzo[f]azulene
CID 135414318
1-Piperazinecarboxylic acid, 4-(7-fluoro-4H-thieno(3,2-b)(1,5)benzodiazepin-10-yl)-, ethyl ester
CID 135574044
10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-tert-butyl-4-(4-methyl-1-piperazinyl)-
CID 135704082
7-fluoro-2,3-dimethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136135856
7-fluoro-4-(4-methylpiperazin-1-yl)-3-propan-2-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136135857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (CID 135570622) is ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3sc(CC)cc32)CC1.
What is the InChIKey of ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The InChIKey is HHPKYVWRJSKFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-3-14-12-15-18(24-7-9-25(10-8-24)20(26)27-4-2)22-17-11-13(21)5-6-16(17)23-19(15)28-14/h5-6,11-12,23H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 135570622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).