N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C23H22ClN3O3S — CID 162385722

IUPACN-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOCCn1c(Cl)c(/C=N/NC(=O)c2cc3ccccc3s2)c2cc(OC)ccc21
InChIInChI=1S/C23H22ClN3O3S/c1-3-30-11-10-27-19-9-8-16(29-2)13-17(19)18(22(27)24)14-25-26-23(28)21-12-15-6-4-5-7-20(15)31-21/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,28)/b25-14+
InChIKeyFCLHFKIDDYLPPZ-AFUMVMLFSA-N
MW455.97 g/mol
LogP5.32
Rot. Bonds8

About N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide

N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 162385722) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID162385722
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOCCn1c(Cl)c(/C=N/NC(=O)c2cc3ccccc3s2)c2cc(OC)ccc21
InChIInChI=1S/C23H22ClN3O3S/c1-3-30-11-10-27-19-9-8-16(29-2)13-17(19)18(22(27)24)14-25-26-23(28)21-12-15-6-4-5-7-20(15)31-21/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,28)/b25-14+
InChIKeyFCLHFKIDDYLPPZ-AFUMVMLFSA-N
XLogP5.32
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-5-phenylfuran-2-carboxamide
CID 162385719
N-[(2-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6737120
N-[(E)-(4-methoxy-2,3-dimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 45109543
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
1-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82268904
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
CID 16799622
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4106626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 162385722) is N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide is CCOCCn1c(Cl)c(/C=N/NC(=O)c2cc3ccccc3s2)c2cc(OC)ccc21.
What is the InChIKey of N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is FCLHFKIDDYLPPZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-3-30-11-10-27-19-9-8-16(29-2)13-17(19)18(22(27)24)14-25-26-23(28)21-12-15-6-4-5-7-20(15)31-21/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,28)/b25-14+.
What are the key properties of N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 162385722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).