3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C17H12ClFN2O3S — CID 1003133

IUPAC3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(C=NNC(=O)c2sc3cc(F)ccc3c2Cl)ccc1O
InChIInChI=1S/C17H12ClFN2O3S/c1-24-13-6-9(2-5-12(13)22)8-20-21-17(23)16-15(18)11-4-3-10(19)7-14(11)25-16/h2-8,22H,1H3,(H,21,23)
InChIKeyMSDRZFYSCXNEHY-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.17
Rot. Bonds4

About 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 1003133) has the molecular formula C17H12ClFN2O3S and a molecular weight of 378.81 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID1003133
Molecular FormulaC17H12ClFN2O3S
Molecular Weight378.81 g/mol
Exact Mass378.02
IUPAC Name3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(C=NNC(=O)c2sc3cc(F)ccc3c2Cl)ccc1O
InChIInChI=1S/C17H12ClFN2O3S/c1-24-13-6-9(2-5-12(13)22)8-20-21-17(23)16-15(18)11-4-3-10(19)7-14(11)25-16/h2-8,22H,1H3,(H,21,23)
InChIKeyMSDRZFYSCXNEHY-UHFFFAOYSA-N
XLogP4.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 1003133) is 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is COc1cc(C=NNC(=O)c2sc3cc(F)ccc3c2Cl)ccc1O.
What is the InChIKey of 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is MSDRZFYSCXNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S/c1-24-13-6-9(2-5-12(13)22)8-20-21-17(23)16-15(18)11-4-3-10(19)7-14(11)25-16/h2-8,22H,1H3,(H,21,23).
What are the key properties of 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 378.81 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1003133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).