N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H16N2O2S — CID 135521422

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2
InChIInChI=1S/C16H16N2O2S/c19-12-7-5-11(6-8-12)9-17-18-16(20)14-10-21-15-4-2-1-3-13(14)15/h5-10,19H,1-4H2,(H,18,20)/b17-9+
InChIKeyYPFHXWXKYWMASH-RQZCQDPDSA-N
MW300.38 g/mol
LogP3.10
Rot. Bonds3

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135521422) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135521422
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2
InChIInChI=1S/C16H16N2O2S/c19-12-7-5-11(6-8-12)9-17-18-16(20)14-10-21-15-4-2-1-3-13(14)15/h5-10,19H,1-4H2,(H,18,20)/b17-9+
InChIKeyYPFHXWXKYWMASH-RQZCQDPDSA-N
XLogP3.10
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5410842
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6010985
N-[(E)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 92846815
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1028407
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135685200
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6874741
N-[(Z)-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5431219
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262681
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 13308348
4-N-hydroxy-1-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 135883029

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135521422) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YPFHXWXKYWMASH-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-12-7-5-11(6-8-12)9-17-18-16(20)14-10-21-15-4-2-1-3-13(14)15/h5-10,19H,1-4H2,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135521422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).