(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium

C18H21NO4S — CID 6433792

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium
SMILESC#CC[NH+](C)C1CCCSc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C14H17NS.C4H4O4/c1-3-10-15(2)13-8-6-11-16-14-9-5-4-7-12(13)14;5-3(6)1-2-4(7)8/h1,4-5,7,9,13H,6,8,10-11H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRZTRGOPJWRAWSK-BTJKTKAUSA-N
MW347.44 g/mol
LogP0.14
Rot. Bonds4

About (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium

(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium (PubChem CID 6433792) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium
PubChem CID6433792
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium
SMILESC#CC[NH+](C)C1CCCSc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C14H17NS.C4H4O4/c1-3-10-15(2)13-8-6-11-16-14-9-5-4-7-12(13)14;5-3(6)1-2-4(7)8/h1,4-5,7,9,13H,6,8,10-11H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRZTRGOPJWRAWSK-BTJKTKAUSA-N
XLogP0.14
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium (CID 6433792) is (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium is C#CC[NH+](C)C1CCCSc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium?
The InChIKey is RZTRGOPJWRAWSK-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H17NS.C4H4O4/c1-3-10-15(2)13-8-6-11-16-14-9-5-4-7-12(13)14;5-3(6)1-2-4(7)8/h1,4-5,7,9,13H,6,8,10-11H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium has a molecular weight of 347.44 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium is sourced from PubChem (CID 6433792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).