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

C23H22N2O5S — CID 23568914

IUPAC(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
SMILESCNCC[C@@H](Oc1c(C#N)sc2ccccc12)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H18N2OS.C4H4O4/c1-21-12-11-16(14-7-3-2-4-8-14)22-19-15-9-5-6-10-17(15)23-18(19)13-20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1
InChIKeyMUNBCLQYEMDFJO-RWKFXIDCSA-N
MW438.51 g/mol
LogP4.21
Rot. Bonds8

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

(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile (PubChem CID 23568914) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
PubChem CID23568914
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
SMILESCNCC[C@@H](Oc1c(C#N)sc2ccccc12)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H18N2OS.C4H4O4/c1-21-12-11-16(14-7-3-2-4-8-14)22-19-15-9-5-6-10-17(15)23-18(19)13-20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1
InChIKeyMUNBCLQYEMDFJO-RWKFXIDCSA-N
XLogP4.21
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.21
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;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 87903366
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67862670
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
3-propan-2-yloxy-1-benzothiophene-2-carbonitrile
CID 56976566
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
(3R)-3-(1-benzofuran-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 58630691
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine
CID 66577547
1,1-dimethyl-3-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]urea
CID 138738122

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The IUPAC name of (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile (CID 23568914) is (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile is CNCC[C@@H](Oc1c(C#N)sc2ccccc12)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The InChIKey is MUNBCLQYEMDFJO-RWKFXIDCSA-N. The full InChI is InChI=1S/C19H18N2OS.C4H4O4/c1-21-12-11-16(14-7-3-2-4-8-14)22-19-15-9-5-6-10-17(15)23-18(19)13-20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile has a molecular weight of 438.51 g/mol, XLogP of 4.21, 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;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 23568914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).