[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C30H18ClNO2S — CID 94831896

IUPAC[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C30H18ClNO2S/c31-28-24-11-5-6-12-27(24)35-29(28)30(33)34-26-16-14-20-8-3-4-10-23(20)25(26)18-32-22-15-13-19-7-1-2-9-21(19)17-22/h1-18H/b32-18+
InChIKeyGRHNHIKGZWOUQD-KCSSXMTESA-N
MW492.00 g/mol
LogP8.83
Rot. Bonds4

About [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 94831896) has the molecular formula C30H18ClNO2S and a molecular weight of 492.00 g/mol. Its IUPAC name is [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID94831896
Molecular FormulaC30H18ClNO2S
Molecular Weight492.00 g/mol
Exact Mass491.07
IUPAC Name[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C30H18ClNO2S/c31-28-24-11-5-6-12-27(24)35-29(28)30(33)34-26-16-14-20-8-3-4-10-23(20)25(26)18-32-22-15-13-19-7-1-2-9-21(19)17-22/h1-18H/b32-18+
InChIKeyGRHNHIKGZWOUQD-KCSSXMTESA-N
XLogP8.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4318962
[4-[(3-bromophenyl)iminomethyl]-2-ethoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831912
[2-ethoxy-4-[(4-ethoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831923
[1-[[4-[4-[[2-(2,4-dichlorobenzoyl)oxynaphthalen-1-yl]methylideneamino]-2-methylphenyl]-3-methylphenyl]iminomethyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 171980369
[2-ethoxy-4-[(2-methoxycarbonylphenyl)iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 94831914
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
1-anthracen-9-yl-N-naphthalen-2-ylmethanimine
CID 13497417
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2800046
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 94831896) is [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1)c1sc2ccccc2c1Cl.
What is the InChIKey of [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GRHNHIKGZWOUQD-KCSSXMTESA-N. The full InChI is InChI=1S/C30H18ClNO2S/c31-28-24-11-5-6-12-27(24)35-29(28)30(33)34-26-16-14-20-8-3-4-10-23(20)25(26)18-32-22-15-13-19-7-1-2-9-21(19)17-22/h1-18H/b32-18+.
What are the key properties of [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 492.00 g/mol, XLogP of 8.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-yliminomethyl)naphthalen-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 94831896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).