4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine

C22H21NOS2 — CID 67011989

IUPAC4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine
SMILESNC(CCCOc1ccc(-c2csc3ccccc23)cc1)c1cccs1
InChIInChI=1S/C22H21NOS2/c23-20(22-8-4-14-25-22)6-3-13-24-17-11-9-16(10-12-17)19-15-26-21-7-2-1-5-18(19)21/h1-2,4-5,7-12,14-15,20H,3,6,13,23H2
InChIKeyPWFZTELTQZOBFV-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.49
Rot. Bonds7

About 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine

4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine (PubChem CID 67011989) has the molecular formula C22H21NOS2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine
PubChem CID67011989
Molecular FormulaC22H21NOS2
Molecular Weight379.55 g/mol
Exact Mass379.11
IUPAC Name4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine
SMILESNC(CCCOc1ccc(-c2csc3ccccc23)cc1)c1cccs1
InChIInChI=1S/C22H21NOS2/c23-20(22-8-4-14-25-22)6-3-13-24-17-11-9-16(10-12-17)19-15-26-21-7-2-1-5-18(19)21/h1-2,4-5,7-12,14-15,20H,3,6,13,23H2
InChIKeyPWFZTELTQZOBFV-UHFFFAOYSA-N
XLogP6.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenoxy)-1-thiophen-2-ylpropan-1-amine
CID 84753072
3-(4-bromophenoxy)-1-thiophen-2-ylpropan-1-amine
CID 54971662
4-phenoxy-1-thiophen-2-ylbutan-1-ol
CID 114990149
4-(1-benzothiophen-3-yl)benzaldehyde
CID 3358917
(1S)-1-thiophen-2-ylpropane-1,3-diamine
CID 130817446
N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
CID 164744658
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
CID 23159874
2-(4-methoxyphenoxy)-1-thiophen-2-ylethanamine
CID 117240220
methyl 4-[4-[5-(1-benzothiophen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)phenyl]phenoxy]butanoate
CID 139899992
1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59720651

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine (CID 67011989) is 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine is NC(CCCOc1ccc(-c2csc3ccccc23)cc1)c1cccs1.
What is the InChIKey of 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is PWFZTELTQZOBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS2/c23-20(22-8-4-14-25-22)6-3-13-24-17-11-9-16(10-12-17)19-15-26-21-7-2-1-5-18(19)21/h1-2,4-5,7-12,14-15,20H,3,6,13,23H2.
What are the key properties of 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine?
4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 379.55 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-3-yl)phenoxy]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 67011989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).