3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

C21H21ClN2O3S — CID 6080009

IUPAC3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(/C=N\NC(=O)c2sc3cc(C)ccc3c2Cl)cc1OC
InChIInChI=1S/C21H21ClN2O3S/c1-4-9-27-16-8-6-14(11-17(16)26-3)12-23-24-21(25)20-19(22)15-7-5-13(2)10-18(15)28-20/h5-8,10-12H,4,9H2,1-3H3,(H,24,25)/b23-12-
InChIKeyASCVYFPMMCHRIO-FMCGGJTJSA-N
MW416.93 g/mol
LogP5.42
Rot. Bonds7

About 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 6080009) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID6080009
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCCOc1ccc(/C=N\NC(=O)c2sc3cc(C)ccc3c2Cl)cc1OC
InChIInChI=1S/C21H21ClN2O3S/c1-4-9-27-16-8-6-14(11-17(16)26-3)12-23-24-21(25)20-19(22)15-7-5-13(2)10-18(15)28-20/h5-8,10-12H,4,9H2,1-3H3,(H,24,25)/b23-12-
InChIKeyASCVYFPMMCHRIO-FMCGGJTJSA-N
XLogP5.42
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 135684598
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140
3-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6051021
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4150513
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126318762
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110339897
4-amino-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 6909799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (CID 6080009) is 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is CCCOc1ccc(/C=N\NC(=O)c2sc3cc(C)ccc3c2Cl)cc1OC.
What is the InChIKey of 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ASCVYFPMMCHRIO-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-4-9-27-16-8-6-14(11-17(16)26-3)12-23-24-21(25)20-19(22)15-7-5-13(2)10-18(15)28-20/h5-8,10-12H,4,9H2,1-3H3,(H,24,25)/b23-12-.
What are the key properties of 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6080009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).