2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline

C24H22N4OS — CID 143557297

IUPAC2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline
SMILES[H]/N=C/c1cc(-c2cccnc2N2CCOCC2)cc(-c2cc3ccccc3s2)c1N
InChIInChI=1S/C24H22N4OS/c25-15-18-12-17(19-5-3-7-27-24(19)28-8-10-29-11-9-28)13-20(23(18)26)22-14-16-4-1-2-6-21(16)30-22/h1-7,12-15,25H,8-11,26H2/b25-15+
InChIKeyDAUOWIRRVDEEEG-MFKUBSTISA-N
MW414.53 g/mol
LogP5.05
Rot. Bonds4

About 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline

2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline (PubChem CID 143557297) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline
PubChem CID143557297
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline
SMILES[H]/N=C/c1cc(-c2cccnc2N2CCOCC2)cc(-c2cc3ccccc3s2)c1N
InChIInChI=1S/C24H22N4OS/c25-15-18-12-17(19-5-3-7-27-24(19)28-8-10-29-11-9-28)13-20(23(18)26)22-14-16-4-1-2-6-21(16)30-22/h1-7,12-15,25H,8-11,26H2/b25-15+
InChIKeyDAUOWIRRVDEEEG-MFKUBSTISA-N
XLogP5.05
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline?
The IUPAC name of 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline (CID 143557297) is 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline is [H]/N=C/c1cc(-c2cccnc2N2CCOCC2)cc(-c2cc3ccccc3s2)c1N.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline?
The InChIKey is DAUOWIRRVDEEEG-MFKUBSTISA-N. The full InChI is InChI=1S/C24H22N4OS/c25-15-18-12-17(19-5-3-7-27-24(19)28-8-10-29-11-9-28)13-20(23(18)26)22-14-16-4-1-2-6-21(16)30-22/h1-7,12-15,25H,8-11,26H2/b25-15+.
What are the key properties of 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline?
2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline has a molecular weight of 414.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-6-methanimidoyl-4-(2-morpholin-4-yl-3-pyridinyl)aniline is sourced from PubChem (CID 143557297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).