3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine

C21H17NOS — CID 122231507

IUPAC3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
SMILESCOc1ccc(C2S/C(=N\c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H17NOS/c1-23-17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)21(24-20)22-16-7-3-2-4-8-16/h2-14,20H,1H3/b22-21-
InChIKeyURIILABRYFQSSN-DQRAZIAOSA-N
MW331.44 g/mol
LogP5.61
Rot. Bonds3

About 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine

3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine (PubChem CID 122231507) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
PubChem CID122231507
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
SMILESCOc1ccc(C2S/C(=N\c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H17NOS/c1-23-17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)21(24-20)22-16-7-3-2-4-8-16/h2-14,20H,1H3/b22-21-
InChIKeyURIILABRYFQSSN-DQRAZIAOSA-N
XLogP5.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one
CID 124542757
6-methoxy-3-phenyl-3H-2-benzothiophen-1-one
CID 24972502
(1S,3R,4S)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-3,4-dihydro-1H-isothiochromene
CID 102382664
6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
CID 585576
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
1-(4-methoxyphenyl)-3-phenyl-1H-indene
CID 101476128
9-(4-methoxyphenyl)sulfonyl-9H-fluorene
CID 11450528
16-(4-methoxyphenyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 102027530
3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
CID 2847560
3-[(4-methoxyphenyl)iminomethyl]-3H-2-benzothiophen-1-one
CID 75668680
(4S)-1-(4-methoxyphenyl)-N,4-diphenylazetidin-2-imine
CID 164624389
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine?
The IUPAC name of 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine (CID 122231507) is 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine is COc1ccc(C2S/C(=N\c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine?
The InChIKey is URIILABRYFQSSN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H17NOS/c1-23-17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)21(24-20)22-16-7-3-2-4-8-16/h2-14,20H,1H3/b22-21-.
What are the key properties of 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine?
3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine has a molecular weight of 331.44 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine is sourced from PubChem (CID 122231507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).