3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H11ClN2O3S — CID 899677

IUPAC3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(O)c(O)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H11ClN2O3S/c17-14-10-3-1-2-4-13(10)23-15(14)16(22)19-18-8-9-5-6-11(20)12(21)7-9/h1-8,20-21H,(H,19,22)
InChIKeyGJNCTFZXTUJPCT-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.73
Rot. Bonds3

About 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 899677) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID899677
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(O)c(O)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H11ClN2O3S/c17-14-10-3-1-2-4-13(10)23-15(14)16(22)19-18-8-9-5-6-11(20)12(21)7-9/h1-8,20-21H,(H,19,22)
InChIKeyGJNCTFZXTUJPCT-UHFFFAOYSA-N
XLogP3.73
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
3-chloro-N-[(4-prop-2-enoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 3609377
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 899677) is 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccc(O)c(O)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is GJNCTFZXTUJPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-14-10-3-1-2-4-13(10)23-15(14)16(22)19-18-8-9-5-6-11(20)12(21)7-9/h1-8,20-21H,(H,19,22).
What are the key properties of 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 346.80 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 899677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).