(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C23H23ClN2O4S-2 — CID 24746128

IUPAC(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyGWKBZIADWSOIQV-BTJKTKAUSA-L
MW458.97 g/mol
LogP1.38
Rot. Bonds3

About (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 24746128) has the molecular formula C23H23ClN2O4S-2 and a molecular weight of 458.97 g/mol. Its IUPAC name is (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID24746128
Molecular FormulaC23H23ClN2O4S-2
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyGWKBZIADWSOIQV-BTJKTKAUSA-L
XLogP1.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 24746128) is (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is GWKBZIADWSOIQV-BTJKTKAUSA-L. The full InChI is InChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 458.97 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 24746128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).