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

C22H25NO5S — CID 66649577

IUPACbutanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19NOS.C4H6O4/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;1-2H2,(H,5,6)(H,7,8)/t17-;/m0./s1
InChIKeyUGBLQNZWWKXTJE-LMOVPXPDSA-N
MW415.51 g/mol
LogP4.57
Rot. Bonds9

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

butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 66649577) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Namebutanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID66649577
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namebutanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19NOS.C4H6O4/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;1-2H2,(H,5,6)(H,7,8)/t17-;/m0./s1
InChIKeyUGBLQNZWWKXTJE-LMOVPXPDSA-N
XLogP4.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (CID 66649577) is butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is UGBLQNZWWKXTJE-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H19NOS.C4H6O4/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;1-2H2,(H,5,6)(H,7,8)/t17-;/m0./s1.
What are the key properties of butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 415.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 66649577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).