(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid

C21H21NO4S — CID 6447293

IUPAC(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid
SMILESNCC/C=C1\c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17NS.C4H4O4/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17;5-3(6)1-2-4(7)8/h1-4,6-10H,5,11-12,18H2;1-2H,(H,5,6)(H,7,8)/b15-9+;2-1+
InChIKeyIVMXLIIUYSVZSC-BZDXOQGASA-N
MW383.47 g/mol
LogP3.78
Rot. Bonds4

About (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid

(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid (PubChem CID 6447293) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid
PubChem CID6447293
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid
SMILESNCC/C=C1\c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17NS.C4H4O4/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17;5-3(6)1-2-4(7)8/h1-4,6-10H,5,11-12,18H2;1-2H,(H,5,6)(H,7,8)/b15-9+;2-1+
InChIKeyIVMXLIIUYSVZSC-BZDXOQGASA-N
XLogP3.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
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 (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid (CID 6447293) is (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid is NCC/C=C1\c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is IVMXLIIUYSVZSC-BZDXOQGASA-N. The full InChI is InChI=1S/C17H17NS.C4H4O4/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17;5-3(6)1-2-4(7)8/h1-4,6-10H,5,11-12,18H2;1-2H,(H,5,6)(H,7,8)/b15-9+;2-1+.
What are the key properties of (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid?
(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 383.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6447293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).