(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid

C28H31ClN2O8S — CID 172885403

IUPAC(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C24H27ClN2O4S.C4H4O4/c25-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)32-21)27-11-9-26(10-12-27)13-14-31-24(30)8-7-23(28)29;5-3(6)1-2-4(7)8/h1-6,15,20H,7-14,16H2,(H,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRFRHHLDUGAIOFI-BTJKTKAUSA-N
MW591.08 g/mol
LogP3.83
Rot. Bonds9

About (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid

(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 172885403) has the molecular formula C28H31ClN2O8S and a molecular weight of 591.08 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
PubChem CID172885403
Molecular FormulaC28H31ClN2O8S
Molecular Weight591.08 g/mol
Exact Mass590.15
IUPAC Name(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C24H27ClN2O4S.C4H4O4/c25-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)32-21)27-11-9-26(10-12-27)13-14-31-24(30)8-7-23(28)29;5-3(6)1-2-4(7)8/h1-6,15,20H,7-14,16H2,(H,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRFRHHLDUGAIOFI-BTJKTKAUSA-N
XLogP3.83
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.08
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid (CID 172885403) is (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid is O=C(O)/C=C\C(=O)O.O=C(O)CCC(=O)OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The InChIKey is RFRHHLDUGAIOFI-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H27ClN2O4S.C4H4O4/c25-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)32-21)27-11-9-26(10-12-27)13-14-31-24(30)8-7-23(28)29;5-3(6)1-2-4(7)8/h1-6,15,20H,7-14,16H2,(H,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 591.08 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 172885403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).