ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate

C22H26N2O2S — CID 14064586

IUPACethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2c3ccccc3CSc3ccc(C)cc32)CC1
InChIInChI=1S/C22H26N2O2S/c1-3-26-22(25)24-12-10-23(11-13-24)21-18-7-5-4-6-17(18)15-27-20-9-8-16(2)14-19(20)21/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyXZSUZFQCOLWAAE-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.46
Rot. Bonds2

About ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate

ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate (PubChem CID 14064586) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate
PubChem CID14064586
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Nameethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2c3ccccc3CSc3ccc(C)cc32)CC1
InChIInChI=1S/C22H26N2O2S/c1-3-26-22(25)24-12-10-23(11-13-24)21-18-7-5-4-6-17(18)15-27-20-9-8-16(2)14-19(20)21/h4-9,14,21H,3,10-13,15H2,1-2H3
InChIKeyXZSUZFQCOLWAAE-UHFFFAOYSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate (CID 14064586) is ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2c3ccccc3CSc3ccc(C)cc32)CC1.
What is the InChIKey of ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate?
The InChIKey is XZSUZFQCOLWAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-3-26-22(25)24-12-10-23(11-13-24)21-18-7-5-4-6-17(18)15-27-20-9-8-16(2)14-19(20)21/h4-9,14,21H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate?
ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate has a molecular weight of 382.53 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazine-1-carboxylate is sourced from PubChem (CID 14064586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).