[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone

C23H28N2O2S — CID 67667423

IUPAC[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone
SMILESCCCCCN1CCC(c2c(N)sc3ccc(C(=O)c4ccoc4)cc23)CC1
InChIInChI=1S/C23H28N2O2S/c1-2-3-4-10-25-11-7-16(8-12-25)21-19-14-17(5-6-20(19)28-23(21)24)22(26)18-9-13-27-15-18/h5-6,9,13-16H,2-4,7-8,10-12,24H2,1H3
InChIKeyVAVXAGCMNNUYKD-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.68
Rot. Bonds7

About [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone

[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone (PubChem CID 67667423) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone
PubChem CID67667423
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone
SMILESCCCCCN1CCC(c2c(N)sc3ccc(C(=O)c4ccoc4)cc23)CC1
InChIInChI=1S/C23H28N2O2S/c1-2-3-4-10-25-11-7-16(8-12-25)21-19-14-17(5-6-20(19)28-23(21)24)22(26)18-9-13-27-15-18/h5-6,9,13-16H,2-4,7-8,10-12,24H2,1H3
InChIKeyVAVXAGCMNNUYKD-UHFFFAOYSA-N
XLogP5.68
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone?
The IUPAC name of [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone (CID 67667423) is [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone?
The canonical SMILES for [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone is CCCCCN1CCC(c2c(N)sc3ccc(C(=O)c4ccoc4)cc23)CC1.
What is the InChIKey of [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone?
The InChIKey is VAVXAGCMNNUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-2-3-4-10-25-11-7-16(8-12-25)21-19-14-17(5-6-20(19)28-23(21)24)22(26)18-9-13-27-15-18/h5-6,9,13-16H,2-4,7-8,10-12,24H2,1H3.
What are the key properties of [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone?
[2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone has a molecular weight of 396.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(1-pentylpiperidin-4-yl)-1-benzothiophen-5-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 67667423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).