2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate

C25H25ClN2O2S — CID 21424975

IUPAC2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC#CC2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H25ClN2O2S/c1-19(29)30-16-15-28-13-11-27(12-14-28)10-4-6-20-17-21-5-2-3-7-24(21)31-25-9-8-22(26)18-23(20)25/h2-3,5,7-9,17-18H,10-16H2,1H3
InChIKeyMQKBHVJWYFMCIB-UHFFFAOYSA-N
MW453.01 g/mol
LogP4.53
Rot. Bonds4

About 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate

2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate (PubChem CID 21424975) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate
PubChem CID21424975
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC Name2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC#CC2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H25ClN2O2S/c1-19(29)30-16-15-28-13-11-27(12-14-28)10-4-6-20-17-21-5-2-3-7-24(21)31-25-9-8-22(26)18-23(20)25/h2-3,5,7-9,17-18H,10-16H2,1H3
InChIKeyMQKBHVJWYFMCIB-UHFFFAOYSA-N
XLogP4.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate (CID 21424975) is 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CC#CC2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate?
The InChIKey is MQKBHVJWYFMCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-19(29)30-16-15-28-13-11-27(12-14-28)10-4-6-20-17-21-5-2-3-7-24(21)31-25-9-8-22(26)18-23(20)25/h2-3,5,7-9,17-18H,10-16H2,1H3.
What are the key properties of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate?
2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate has a molecular weight of 453.01 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 21424975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).