tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate

C23H28ClNO2S — CID 160733744

IUPACtert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate
SMILESCNCC(CC(=O)OC(C)(C)C)C1c2ccccc2SCc2c(Cl)cccc21
InChIInChI=1S/C23H28ClNO2S/c1-23(2,3)27-21(26)12-15(13-25-4)22-16-9-7-10-19(24)18(16)14-28-20-11-6-5-8-17(20)22/h5-11,15,22,25H,12-14H2,1-4H3
InChIKeyRURIWVHXTZCJPI-UHFFFAOYSA-N
MW418.00 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate

tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate (PubChem CID 160733744) has the molecular formula C23H28ClNO2S and a molecular weight of 418.00 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate
PubChem CID160733744
Molecular FormulaC23H28ClNO2S
Molecular Weight418.00 g/mol
Exact Mass417.15
IUPAC Nametert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate
SMILESCNCC(CC(=O)OC(C)(C)C)C1c2ccccc2SCc2c(Cl)cccc21
InChIInChI=1S/C23H28ClNO2S/c1-23(2,3)27-21(26)12-15(13-25-4)22-16-9-7-10-19(24)18(16)14-28-20-11-6-5-8-17(20)22/h5-11,15,22,25H,12-14H2,1-4H3
InChIKeyRURIWVHXTZCJPI-UHFFFAOYSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.00
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate?
The IUPAC name of tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate (CID 160733744) is tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate.
What is the SMILES notation for tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate?
The canonical SMILES for tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate is CNCC(CC(=O)OC(C)(C)C)C1c2ccccc2SCc2c(Cl)cccc21.
What is the InChIKey of tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate?
The InChIKey is RURIWVHXTZCJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2S/c1-23(2,3)27-21(26)12-15(13-25-4)22-16-9-7-10-19(24)18(16)14-28-20-11-6-5-8-17(20)22/h5-11,15,22,25H,12-14H2,1-4H3.
What are the key properties of tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate?
tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate has a molecular weight of 418.00 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate is sourced from PubChem (CID 160733744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).