4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol

C19H21NO3S — CID 54458578

IUPAC4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol
SMILESCCCCOc1cccc(-c2c(NC)oc(-c3cccs3)c2O)c1
InChIInChI=1S/C19H21NO3S/c1-3-4-10-22-14-8-5-7-13(12-14)16-17(21)18(23-19(16)20-2)15-9-6-11-24-15/h5-9,11-12,20-21H,3-4,10H2,1-2H3
InChIKeyWZYUJZWDZSJCSS-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.60
Rot. Bonds7

About 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol

4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol (PubChem CID 54458578) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol.

Molecular Properties

Compound Name4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol
PubChem CID54458578
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol
SMILESCCCCOc1cccc(-c2c(NC)oc(-c3cccs3)c2O)c1
InChIInChI=1S/C19H21NO3S/c1-3-4-10-22-14-8-5-7-13(12-14)16-17(21)18(23-19(16)20-2)15-9-6-11-24-15/h5-9,11-12,20-21H,3-4,10H2,1-2H3
InChIKeyWZYUJZWDZSJCSS-UHFFFAOYSA-N
XLogP5.60
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dibutoxyphenyl)thiophene
CID 3633099
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-(3,4-dihydroxy-5-thiophen-2-ylfuran-2-yl)ethanesulfonamide
CID 90081202
5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 91675556
2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline
CID 141377390
N-[[3-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63776029
4-(3-octadecoxyphenyl)phenol
CID 91091323
N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850659
2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
1,2,3-tris(3-butoxyphenyl)anthracene
CID 150015640
5-butoxy-2-phenylphenol
CID 70451587
5-(3-butoxyphenyl)-2-(chloromethyl)-1,3-oxazole
CID 102543629

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol?
The IUPAC name of 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol (CID 54458578) is 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol.
What is the SMILES notation for 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol?
The canonical SMILES for 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol is CCCCOc1cccc(-c2c(NC)oc(-c3cccs3)c2O)c1.
What is the InChIKey of 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol?
The InChIKey is WZYUJZWDZSJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-4-10-22-14-8-5-7-13(12-14)16-17(21)18(23-19(16)20-2)15-9-6-11-24-15/h5-9,11-12,20-21H,3-4,10H2,1-2H3.
What are the key properties of 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol?
4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol has a molecular weight of 343.45 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol is sourced from PubChem (CID 54458578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).