5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol

C22H31NO3S — CID 46017644

IUPAC5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
SMILESC=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2ccsc2)o1
InChIInChI=1S/C22H31NO3S/c1-4-6-11-22(24,12-7-5-2)21-9-8-20(26-21)17-23(13-14-25-3)16-19-10-15-27-18-19/h4-5,8-10,15,18,24H,1-2,6-7,11-14,16-17H2,3H3
InChIKeyCJBLIZHKBLEJDJ-UHFFFAOYSA-N
MW389.56 g/mol
LogP5.11
Rot. Bonds14

About 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol

5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol (PubChem CID 46017644) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol.

Molecular Properties

Compound Name5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
PubChem CID46017644
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol
SMILESC=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2ccsc2)o1
InChIInChI=1S/C22H31NO3S/c1-4-6-11-22(24,12-7-5-2)21-9-8-20(26-21)17-23(13-14-25-3)16-19-10-15-27-18-19/h4-5,8-10,15,18,24H,1-2,6-7,11-14,16-17H2,3H3
InChIKeyCJBLIZHKBLEJDJ-UHFFFAOYSA-N
XLogP5.11
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
The IUPAC name of 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol (CID 46017644) is 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol.
What is the SMILES notation for 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
The canonical SMILES for 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol is C=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2ccsc2)o1.
What is the InChIKey of 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
The InChIKey is CJBLIZHKBLEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-4-6-11-22(24,12-7-5-2)21-9-8-20(26-21)17-23(13-14-25-3)16-19-10-15-27-18-19/h4-5,8-10,15,18,24H,1-2,6-7,11-14,16-17H2,3H3.
What are the key properties of 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol?
5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol has a molecular weight of 389.56 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]furan-2-yl]nona-1,8-dien-5-ol is sourced from PubChem (CID 46017644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).