2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine

C24H23ClN4S — CID 45046969

IUPAC2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc2c(c1)SCc1ccccc1/C2=C/CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23ClN4S/c25-19-6-7-22-21(20-5-2-1-4-18(20)17-30-23(22)16-19)8-11-28-12-14-29(15-13-28)24-26-9-3-10-27-24/h1-10,16H,11-15,17H2/b21-8-
InChIKeyXDSKKBGRKKLGMI-WNFQYIGGSA-N
MW435.00 g/mol
LogP4.99
Rot. Bonds3

About 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine

2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine (PubChem CID 45046969) has the molecular formula C24H23ClN4S and a molecular weight of 435.00 g/mol. Its IUPAC name is 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
PubChem CID45046969
Molecular FormulaC24H23ClN4S
Molecular Weight435.00 g/mol
Exact Mass434.13
IUPAC Name2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc2c(c1)SCc1ccccc1/C2=C/CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23ClN4S/c25-19-6-7-22-21(20-5-2-1-4-18(20)17-30-23(22)16-19)8-11-28-12-14-29(15-13-28)24-26-9-3-10-27-24/h1-10,16H,11-15,17H2/b21-8-
InChIKeyXDSKKBGRKKLGMI-WNFQYIGGSA-N
XLogP4.99
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine (CID 45046969) is 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine is Clc1ccc2c(c1)SCc1ccccc1/C2=C/CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is XDSKKBGRKKLGMI-WNFQYIGGSA-N. The full InChI is InChI=1S/C24H23ClN4S/c25-19-6-7-22-21(20-5-2-1-4-18(20)17-30-23(22)16-19)8-11-28-12-14-29(15-13-28)24-26-9-3-10-27-24/h1-10,16H,11-15,17H2/b21-8-.
What are the key properties of 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 435.00 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-2-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 45046969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).