(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

C21H23NO5S2 — CID 6444727

IUPAC(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)c2sccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19NOS2.C4H4O4/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;5-3(6)1-2-4(7)8/h3-4,6-9,11H,5,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-8+;2-1+
InChIKeyJKVHIZIIFJKVOD-IXPLEDEHSA-N
MW433.55 g/mol
LogP3.46
Rot. Bonds5

About (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (PubChem CID 6444727) has the molecular formula C21H23NO5S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
PubChem CID6444727
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)c2sccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19NOS2.C4H4O4/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;5-3(6)1-2-4(7)8/h3-4,6-9,11H,5,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-8+;2-1+
InChIKeyJKVHIZIIFJKVOD-IXPLEDEHSA-N
XLogP3.46
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine (CID 6444727) is (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is CN(C)CC/C=C1\c2ccccc2CS(=O)c2sccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
The InChIKey is JKVHIZIIFJKVOD-IXPLEDEHSA-N. The full InChI is InChI=1S/C17H19NOS2.C4H4O4/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17;5-3(6)1-2-4(7)8/h3-4,6-9,11H,5,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-8+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine?
(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine has a molecular weight of 433.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine is sourced from PubChem (CID 6444727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).