(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide

About (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide

(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide (PubChem CID 54581133) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound Name	(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
PubChem CID	54581133
Molecular Formula	C35H39N3O5S
Molecular Weight	613.78 g/mol
Exact Mass	613.26
IUPAC Name	(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
SMILES	O=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C31H35N3OS.C4H4O4/c35-30(32-31-27-14-5-4-13-26(27)24-36-29-16-7-6-15-28(29)31)17-9-19-34-22-20-33(21-23-34)18-8-12-25-10-2-1-3-11-25;5-3(6)1-2-4(7)8/h1-8,10-16,31H,9,17-24H2,(H,32,35);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1-
InChIKey	GMLYIYDMEFNWAL-CGMXWGGTSA-N
XLogP	5.32
TPSA	110.18 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?

The IUPAC name of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide (CID 54581133) is (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?

The canonical SMILES for (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide is O=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?

The InChIKey is GMLYIYDMEFNWAL-CGMXWGGTSA-N. The full InChI is InChI=1S/C31H35N3OS.C4H4O4/c35-30(32-31-27-14-5-4-13-26(27)24-36-29-16-7-6-15-28(29)31)17-9-19-34-22-20-33(21-23-34)18-8-12-25-10-2-1-3-11-25;5-3(6)1-2-4(7)8/h1-8,10-16,31H,9,17-24H2,(H,32,35);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?

(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide has a molecular weight of 613.78 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 54581133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).