(Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine

C22H21NO4S — CID 15945751

IUPAC(Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine
SMILESCNCc1ccccc1Sc1cccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H17NS.C4H4O4/c1-19-13-15-8-3-5-11-17(15)20-18-12-6-9-14-7-2-4-10-16(14)18;5-3(6)1-2-4(7)8/h2-12,19H,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDIQZQYBMFWOTKY-BTJKTKAUSA-N
MW395.48 g/mol
LogP4.42
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine

(Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine (PubChem CID 15945751) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine
PubChem CID15945751
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine
SMILESCNCc1ccccc1Sc1cccc2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H17NS.C4H4O4/c1-19-13-15-8-3-5-11-17(15)20-18-12-6-9-14-7-2-4-10-16(14)18;5-3(6)1-2-4(7)8/h2-12,19H,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDIQZQYBMFWOTKY-BTJKTKAUSA-N
XLogP4.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.42
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 (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine (CID 15945751) is (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine is CNCc1ccccc1Sc1cccc2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine?
The InChIKey is DIQZQYBMFWOTKY-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H17NS.C4H4O4/c1-19-13-15-8-3-5-11-17(15)20-18-12-6-9-14-7-2-4-10-16(14)18;5-3(6)1-2-4(7)8/h2-12,19H,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine?
(Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine has a molecular weight of 395.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-methyl-1-(2-naphthalen-1-ylsulfanylphenyl)methanamine is sourced from PubChem (CID 15945751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).