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

C23H27NO5S — CID 24781157

IUPACbutanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;5-3(6)1-2-4(7)8/h3-11,14,18H,12-13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t18-;/m0./s1
InChIKeyNLMFGHLRBLFSOX-FERBBOLQSA-N
MW429.54 g/mol
LogP4.91
Rot. Bonds9

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

butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 24781157) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Namebutanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID24781157
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namebutanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;5-3(6)1-2-4(7)8/h3-11,14,18H,12-13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t18-;/m0./s1
InChIKeyNLMFGHLRBLFSOX-FERBBOLQSA-N
XLogP4.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (CID 24781157) is butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is CN(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is NLMFGHLRBLFSOX-FERBBOLQSA-N. The full InChI is InChI=1S/C19H21NOS.C4H6O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;5-3(6)1-2-4(7)8/h3-11,14,18H,12-13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t18-;/m0./s1.
What are the key properties of butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 429.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 24781157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).