N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

C20H16BrClN2O3S — CID 3613898

IUPACN-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)c1sc2cc(OC)ccc2c1Cl
InChIInChI=1S/C20H16BrClN2O3S/c1-3-8-27-16-7-4-13(21)9-12(16)11-23-24-20(25)19-18(22)15-6-5-14(26-2)10-17(15)28-19/h3-7,9-11H,1,8H2,2H3,(H,24,25)
InChIKeyYLOTVDOYGFANEH-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.65
Rot. Bonds7

About N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 3613898) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID3613898
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC NameN-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)c1sc2cc(OC)ccc2c1Cl
InChIInChI=1S/C20H16BrClN2O3S/c1-3-8-27-16-7-4-13(21)9-12(16)11-23-24-20(25)19-18(22)15-6-5-14(26-2)10-17(15)28-19/h3-7,9-11H,1,8H2,2H3,(H,24,25)
InChIKeyYLOTVDOYGFANEH-UHFFFAOYSA-N
XLogP5.65
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 4612158
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
3-chloro-N-[(4-prop-2-enoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 3609377
N'-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4092508
6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 137062401
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 135684598
3-chloro-6-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018443
3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6080009
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (CID 3613898) is N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is C=CCOc1ccc(Br)cc1C=NNC(=O)c1sc2cc(OC)ccc2c1Cl.
What is the InChIKey of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is YLOTVDOYGFANEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-3-8-27-16-7-4-13(21)9-12(16)11-23-24-20(25)19-18(22)15-6-5-14(26-2)10-17(15)28-19/h3-7,9-11H,1,8H2,2H3,(H,24,25).
What are the key properties of N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 479.78 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3613898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).