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

C18H20N4O2S — CID 3045918

IUPACethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3ccccc3Nc3cscc32)CC1
InChIInChI=1S/C18H20N4O2S/c1-2-24-18(23)22-9-7-21(8-10-22)17-13-11-25-12-16(13)19-14-5-3-4-6-15(14)20-17/h3-6,11-12,19H,2,7-10H2,1H3
InChIKeyPMYLEJBGCILPKK-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.66
Rot. Bonds1

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

ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (PubChem CID 3045918) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
PubChem CID3045918
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3ccccc3Nc3cscc32)CC1
InChIInChI=1S/C18H20N4O2S/c1-2-24-18(23)22-9-7-21(8-10-22)17-13-11-25-12-16(13)19-14-5-3-4-6-15(14)20-17/h3-6,11-12,19H,2,7-10H2,1H3
InChIKeyPMYLEJBGCILPKK-UHFFFAOYSA-N
XLogP3.66
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (CID 3045918) is ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=Nc3ccccc3Nc3cscc32)CC1.
What is the InChIKey of ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The InChIKey is PMYLEJBGCILPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-24-18(23)22-9-7-21(8-10-22)17-13-11-25-12-16(13)19-14-5-3-4-6-15(14)20-17/h3-6,11-12,19H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 3045918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).