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

C18H19FN4O2S — CID 135574044

IUPACethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3ccsc32)CC1
InChIInChI=1S/C18H19FN4O2S/c1-2-25-18(24)23-8-6-22(7-9-23)17-16-14(5-10-26-16)20-13-4-3-12(19)11-15(13)21-17/h3-5,10-11,20H,2,6-9H2,1H3
InChIKeyYIYMUJRFZXXAED-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.80
Rot. Bonds1

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

ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (PubChem CID 135574044) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
PubChem CID135574044
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Nameethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3ccsc32)CC1
InChIInChI=1S/C18H19FN4O2S/c1-2-25-18(24)23-8-6-22(7-9-23)17-16-14(5-10-26-16)20-13-4-3-12(19)11-15(13)21-17/h3-5,10-11,20H,2,6-9H2,1H3
InChIKeyYIYMUJRFZXXAED-UHFFFAOYSA-N
XLogP3.80
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (CID 135574044) is ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3ccsc32)CC1.
What is the InChIKey of ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The InChIKey is YIYMUJRFZXXAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-2-25-18(24)23-8-6-22(7-9-23)17-16-14(5-10-26-16)20-13-4-3-12(19)11-15(13)21-17/h3-5,10-11,20H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-fluoro-10H-thieno[3,2-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 135574044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).