ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

C23H28N2O3S2 — CID 13498244

IUPACethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3ccc(OC)cc3Sc3ccc(SC)cc32)CC1
InChIInChI=1S/C23H28N2O3S2/c1-4-28-23(26)25-11-9-24(10-12-25)20-13-16-5-6-17(27-2)14-22(16)30-21-8-7-18(29-3)15-19(20)21/h5-8,14-15,20H,4,9-13H2,1-3H3
InChIKeyIDEUYSVQTGABAO-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.94
Rot. Bonds4

About ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (PubChem CID 13498244) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
PubChem CID13498244
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Nameethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3ccc(OC)cc3Sc3ccc(SC)cc32)CC1
InChIInChI=1S/C23H28N2O3S2/c1-4-28-23(26)25-11-9-24(10-12-25)20-13-16-5-6-17(27-2)14-22(16)30-21-8-7-18(29-3)15-19(20)21/h5-8,14-15,20H,4,9-13H2,1-3H3
InChIKeyIDEUYSVQTGABAO-UHFFFAOYSA-N
XLogP4.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (CID 13498244) is ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2Cc3ccc(OC)cc3Sc3ccc(SC)cc32)CC1.
What is the InChIKey of ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The InChIKey is IDEUYSVQTGABAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-4-28-23(26)25-11-9-24(10-12-25)20-13-16-5-6-17(27-2)14-22(16)30-21-8-7-18(29-3)15-19(20)21/h5-8,14-15,20H,4,9-13H2,1-3H3.
What are the key properties of ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 13498244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).