dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C29H31NO4S — CID 6435435

IUPACdimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCc1ccc2c(c1)SCc1ccccc1C2c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C25H27NS.C4H4O4/c1-26(2)16-8-9-19-14-15-23-24(17-19)27-18-21-12-6-7-13-22(21)25(23)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-7,10-15,17,25H,8-9,16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTZEDOPLSWQRVIT-BTJKTKAUSA-N
MW489.64 g/mol
LogP2.93
Rot. Bonds7

About dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435435) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435435
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Namedimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCc1ccc2c(c1)SCc1ccccc1C2c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C25H27NS.C4H4O4/c1-26(2)16-8-9-19-14-15-23-24(17-19)27-18-21-12-6-7-13-22(21)25(23)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-7,10-15,17,25H,8-9,16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTZEDOPLSWQRVIT-BTJKTKAUSA-N
XLogP2.93
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
3-dibenzo[b,e]thiepin-11(6H)-ylidene-1-propanamine
CID 9549644
(Z)-but-2-enedioic acid;(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 15945683
N-methyl-N-[2-(1-naphthylsulfanyl)benzyl]amine
CID 15945751
(Z)-but-2-enedioic acid;2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167703
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, 3,8-difluoro-N,N-dimethyl-, fumarate (1:1)
CID 6433678
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5-oxide, maleate (1:1), (E)-
CID 6433782
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5,5-dioxide, maleate (1:1), (E)-
CID 6433786
Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, 5,5-dioxide, fumarate (1:1)
CID 6433824
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)-
CID 6433932
Dibenzo(b,f)thiepin-10(11H)-one, 11-(2-(dimethylamino)ethyl)-, maleate (1:1)
CID 6434109
Dibenzo(b,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435434

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435435) is dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCCc1ccc2c(c1)SCc1ccccc1C2c1ccccc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is TZEDOPLSWQRVIT-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H27NS.C4H4O4/c1-26(2)16-8-9-19-14-15-23-24(17-19)27-18-21-12-6-7-13-22(21)25(23)20-10-4-3-5-11-20;5-3(6)1-2-4(7)8/h3-7,10-15,17,25H,8-9,16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 489.64 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).