(E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

C23H23F2NO4S — CID 6448122

IUPAC(E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2cc(F)ccc2CSc2ccc(F)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19F2NS.C4H4O4/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19;5-3(6)1-2-4(7)8/h4-8,10-11H,3,9,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-4+;2-1+
InChIKeyQDBOCZXOYTYRFC-QKCLSRSRSA-N
MW447.50 g/mol
LogP4.67
Rot. Bonds5

About (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

(E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6448122) has the molecular formula C23H23F2NO4S and a molecular weight of 447.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
PubChem CID6448122
Molecular FormulaC23H23F2NO4S
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name(E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1\c2cc(F)ccc2CSc2ccc(F)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H19F2NS.C4H4O4/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19;5-3(6)1-2-4(7)8/h4-8,10-11H,3,9,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-4+;2-1+
InChIKeyQDBOCZXOYTYRFC-QKCLSRSRSA-N
XLogP4.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine 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
N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
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
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,e)thiepin-11-propanamine, 6,11-dihydro-N,N-dimethyl-11-phenyl-, (Z)-2-butenedioate (1:1)
CID 6435434
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine (CID 6448122) is (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1\c2cc(F)ccc2CSc2ccc(F)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is QDBOCZXOYTYRFC-QKCLSRSRSA-N. The full InChI is InChI=1S/C19H19F2NS.C4H4O4/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19;5-3(6)1-2-4(7)8/h4-8,10-11H,3,9,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-4+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 447.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3E)-3-(2,9-difluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6448122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).