(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

C22H23NO5S — CID 23649462

IUPAC(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NOS.C4H4O4/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;5-3(6)1-2-4(7)8/h2-10,13,17,19H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1
InChIKeySJYDFHDOQMMHJX-HNUXRKMMSA-N
MW413.50 g/mol
LogP4.34
Rot. Bonds8

About (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 23649462) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID23649462
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NOS.C4H4O4/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;5-3(6)1-2-4(7)8/h2-10,13,17,19H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1
InChIKeySJYDFHDOQMMHJX-HNUXRKMMSA-N
XLogP4.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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CID 11639633
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 24816199
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
ethane;N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]acetamide
CID 144673562
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
3-naphthalen-1-yloxy-N-(1-phenylethyl)-3-thiophen-2-ylpropan-1-amine
CID 151174384
N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
CID 135145361
bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate
CID 68915328
1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
CID 54756197
3-(4-chloronaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (CID 23649462) is (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is SJYDFHDOQMMHJX-HNUXRKMMSA-N. The full InChI is InChI=1S/C18H19NOS.C4H4O4/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;5-3(6)1-2-4(7)8/h2-10,13,17,19H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 413.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 23649462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).