(E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine

C22H22ClNO4S2 — CID 6444660

IUPAC(E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine
SMILESCN1CCC(=C2c3cc(Cl)ccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H18ClNS2.C4H4O4/c1-20-7-4-12(5-8-20)17-15-6-9-21-18(15)22-11-13-2-3-14(19)10-16(13)17;5-3(6)1-2-4(7)8/h2-3,6,9-10H,4-5,7-8,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCFVIWJCEURSFNG-WLHGVMLRSA-N
MW464.01 g/mol
LogP5.25
Rot. Bonds2

About (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine

(E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine (PubChem CID 6444660) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine
PubChem CID6444660
Molecular FormulaC22H22ClNO4S2
Molecular Weight464.01 g/mol
Exact Mass463.07
IUPAC Name(E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine
SMILESCN1CCC(=C2c3cc(Cl)ccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H18ClNS2.C4H4O4/c1-20-7-4-12(5-8-20)17-15-6-9-21-18(15)22-11-13-2-3-14(19)10-16(13)17;5-3(6)1-2-4(7)8/h2-3,6,9-10H,4-5,7-8,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCFVIWJCEURSFNG-WLHGVMLRSA-N
XLogP5.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine (CID 6444660) is (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine is CN1CCC(=C2c3cc(Cl)ccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine?
The InChIKey is CFVIWJCEURSFNG-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H18ClNS2.C4H4O4/c1-20-7-4-12(5-8-20)17-15-6-9-21-18(15)22-11-13-2-3-14(19)10-16(13)17;5-3(6)1-2-4(7)8/h2-3,6,9-10H,4-5,7-8,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine has a molecular weight of 464.01 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-1-methylpiperidine is sourced from PubChem (CID 6444660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).