(Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine

C22H24ClNO5S — CID 6444462

IUPAC(Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2cc(Cl)ccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20ClNOS.C4H4O4/c1-20(2)9-10-21-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18;5-3(6)1-2-4(7)8/h3-8,11,16H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLFAJERTWRDKSSJ-BTJKTKAUSA-N
MW449.96 g/mol
LogP4.38
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine

(Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine (PubChem CID 6444462) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
PubChem CID6444462
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name(Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2cc(Cl)ccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20ClNOS.C4H4O4/c1-20(2)9-10-21-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18;5-3(6)1-2-4(7)8/h3-8,11,16H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLFAJERTWRDKSSJ-BTJKTKAUSA-N
XLogP4.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine (CID 6444462) is (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine is CN(C)CCOC1Cc2cc(Cl)ccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is LFAJERTWRDKSSJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20ClNOS.C4H4O4/c1-20(2)9-10-21-16-12-13-11-14(19)7-8-17(13)22-18-6-4-3-5-15(16)18;5-3(6)1-2-4(7)8/h3-8,11,16H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
(Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 449.96 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 6444462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).