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

C24H24N4S — CID 50852238

IUPAC2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
SMILESC(\CN1CCN(c2ncccn2)CC1)=C1\c2ccccc2CSc2ccccc21
InChIInChI=1S/C24H24N4S/c1-2-7-20-19(6-1)18-29-23-9-4-3-8-22(23)21(20)10-13-27-14-16-28(17-15-27)24-25-11-5-12-26-24/h1-12H,13-18H2/b21-10+
InChIKeyCDZDHDIYEITKBR-UFFVCSGVSA-N
MW400.55 g/mol
LogP4.34
Rot. Bonds3

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

2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine (PubChem CID 50852238) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
PubChem CID50852238
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC Name2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine
SMILESC(\CN1CCN(c2ncccn2)CC1)=C1\c2ccccc2CSc2ccccc21
InChIInChI=1S/C24H24N4S/c1-2-7-20-19(6-1)18-29-23-9-4-3-8-22(23)21(20)10-13-27-14-16-28(17-15-27)24-25-11-5-12-26-24/h1-12H,13-18H2/b21-10+
InChIKeyCDZDHDIYEITKBR-UFFVCSGVSA-N
XLogP4.34
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine (CID 50852238) is 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine is C(\CN1CCN(c2ncccn2)CC1)=C1\c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is CDZDHDIYEITKBR-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H24N4S/c1-2-7-20-19(6-1)18-29-23-9-4-3-8-22(23)21(20)10-13-27-14-16-28(17-15-27)24-25-11-5-12-26-24/h1-12H,13-18H2/b21-10+.
What are the key properties of 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine?
2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 400.55 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 50852238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).