(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile

C23H21FN2O5S — CID 87903366

IUPAC(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
SMILESCNCC[C@@H](Oc1ccc(F)c2cc(C#N)sc12)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H17FN2OS.C4H4O4/c1-22-10-9-17(13-5-3-2-4-6-13)23-18-8-7-16(20)15-11-14(12-21)24-19(15)18;5-3(6)1-2-4(7)8/h2-8,11,17,22H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-;/m1./s1
InChIKeyRKGVLACIUXSIJR-YQXMEYCDSA-N
MW456.50 g/mol
LogP4.35
Rot. Bonds8

About (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile

(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile (PubChem CID 87903366) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
PubChem CID87903366
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
SMILESCNCC[C@@H](Oc1ccc(F)c2cc(C#N)sc12)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H17FN2OS.C4H4O4/c1-22-10-9-17(13-5-3-2-4-6-13)23-18-8-7-16(20)15-11-14(12-21)24-19(15)18;5-3(6)1-2-4(7)8/h2-8,11,17,22H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-;/m1./s1
InChIKeyRKGVLACIUXSIJR-YQXMEYCDSA-N
XLogP4.35
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 23568914
3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 22171132
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
3-(2-fluoro-4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 164613837
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67862670
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 58630706
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
4-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 58630709
(3R)-3-[(5-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 58630752

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The IUPAC name of (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile (CID 87903366) is (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile is CNCC[C@@H](Oc1ccc(F)c2cc(C#N)sc12)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The InChIKey is RKGVLACIUXSIJR-YQXMEYCDSA-N. The full InChI is InChI=1S/C19H17FN2OS.C4H4O4/c1-22-10-9-17(13-5-3-2-4-6-13)23-18-8-7-16(20)15-11-14(12-21)24-19(15)18;5-3(6)1-2-4(7)8/h2-8,11,17,22H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile has a molecular weight of 456.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 87903366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).