3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C18H15ClN2O2S — CID 4689415

IUPAC3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H15ClN2O2S/c1-2-23-13-9-7-12(8-10-13)11-20-21-18(22)17-16(19)14-5-3-4-6-15(14)24-17/h3-11H,2H2,1H3,(H,21,22)
InChIKeyOHBVZCQUBUZQLM-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.72
Rot. Bonds5

About 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 4689415) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID4689415
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H15ClN2O2S/c1-2-23-13-9-7-12(8-10-13)11-20-21-18(22)17-16(19)14-5-3-4-6-15(14)24-17/h3-11H,2H2,1H3,(H,21,22)
InChIKeyOHBVZCQUBUZQLM-UHFFFAOYSA-N
XLogP4.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(4-prop-2-enoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 3609377
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117
[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6076614
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135613492
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5375396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 4689415) is 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is CCOc1ccc(C=NNC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is OHBVZCQUBUZQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-2-23-13-9-7-12(8-10-13)11-20-21-18(22)17-16(19)14-5-3-4-6-15(14)24-17/h3-11H,2H2,1H3,(H,21,22).
What are the key properties of 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 358.85 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4689415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).