(Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine

C24H29NO4S — CID 14291980

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
SMILESCC1c2ccccc2SC(CCCN(C)C)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25NS.C4H4O4/c1-15-16-9-4-5-11-18(16)20(13-8-14-21(2)3)22-19-12-7-6-10-17(15)19;5-3(6)1-2-4(7)8/h4-7,9-12,15,20H,8,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBADKQZZVPZOAQD-BTJKTKAUSA-N
MW427.57 g/mol
LogP5.04
Rot. Bonds6

About (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine

(Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine (PubChem CID 14291980) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
PubChem CID14291980
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
SMILESCC1c2ccccc2SC(CCCN(C)C)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25NS.C4H4O4/c1-15-16-9-4-5-11-18(16)20(13-8-14-21(2)3)22-19-12-7-6-10-17(15)19;5-3(6)1-2-4(7)8/h4-7,9-12,15,20H,8,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBADKQZZVPZOAQD-BTJKTKAUSA-N
XLogP5.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine (CID 14291980) is (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine is CC1c2ccccc2SC(CCCN(C)C)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The InChIKey is BADKQZZVPZOAQD-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25NS.C4H4O4/c1-15-16-9-4-5-11-18(16)20(13-8-14-21(2)3)22-19-12-7-6-10-17(15)19;5-3(6)1-2-4(7)8/h4-7,9-12,15,20H,8,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
(Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine has a molecular weight of 427.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine is sourced from PubChem (CID 14291980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).