butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine

C23H27NO5S — CID 18926294

IUPACbutanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine
SMILESCCc1cc(C(CCN)Oc2cccc3ccccc23)cs1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H21NOS.C4H6O4/c1-2-16-12-15(13-22-16)18(10-11-20)21-19-9-5-7-14-6-3-4-8-17(14)19;5-3(6)1-2-4(7)8/h3-9,12-13,18H,2,10-11,20H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyBXTZVPVBMJHMOT-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.87
Rot. Bonds9

About butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine

butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine (PubChem CID 18926294) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine.

Molecular Properties

Compound Namebutanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine
PubChem CID18926294
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namebutanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine
SMILESCCc1cc(C(CCN)Oc2cccc3ccccc23)cs1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H21NOS.C4H6O4/c1-2-16-12-15(13-22-16)18(10-11-20)21-19-9-5-7-14-6-3-4-8-17(14)19;5-3(6)1-2-4(7)8/h3-9,12-13,18H,2,10-11,20H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyBXTZVPVBMJHMOT-UHFFFAOYSA-N
XLogP4.87
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine?
The IUPAC name of butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine (CID 18926294) is butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine.
What is the SMILES notation for butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine?
The canonical SMILES for butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine is CCc1cc(C(CCN)Oc2cccc3ccccc23)cs1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine?
The InChIKey is BXTZVPVBMJHMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS.C4H6O4/c1-2-16-12-15(13-22-16)18(10-11-20)21-19-9-5-7-14-6-3-4-8-17(14)19;5-3(6)1-2-4(7)8/h3-9,12-13,18H,2,10-11,20H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine?
butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine has a molecular weight of 429.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine is sourced from PubChem (CID 18926294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).