(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C18H16ClNO4S — CID 6435064

IUPAC(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.[NH3+]C1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClNS.C4H4O4/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14;5-3(6)1-2-4(7)8/h1-6,8,12H,7,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAOFJLWPQAFVQEB-BTJKTKAUSA-N
MW377.85 g/mol
LogP1.71
Rot. Bonds2

About (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435064) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435064
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.[NH3+]C1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClNS.C4H4O4/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14;5-3(6)1-2-4(7)8/h1-6,8,12H,7,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAOFJLWPQAFVQEB-BTJKTKAUSA-N
XLogP1.71
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Octoclothepin maleate
CID 11957654
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 9549749
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132
(Z)-but-2-enedioate;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 24746128
Piperazine, 1-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444464
Piperazine, 1-benzyl-4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate, hydrate (2:2:1)
CID 6445052
4-Piperidinol, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6445053
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, S-oxide, (Z)-2-butenedioate (1:1)
CID 6445054
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-propenyl)-, (Z)-2-butenedioate (1:1)
CID 6445401
Piperazine, 1-(8-chlorodibenzo(b,f)thiepin-10-yl)-4-(2-propynyl)-, (Z)-2-butenedioate (1:1)
CID 6445402
1-Piperazineethanamine, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-N,N-dimethyl-, (Z)-2-butenedioate (1:2)
CID 6445403
1-Piperazineethanamine, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-N,N-diethyl-, (Z)-2-butenedioate (1:2)
CID 6445404

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435064) is (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)O.[NH3+]C1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is AOFJLWPQAFVQEB-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H12ClNS.C4H4O4/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14;5-3(6)1-2-4(7)8/h1-6,8,12H,7,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 377.85 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).