3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide

C21H13Cl2NO3S — CID 141010415

IUPAC3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(c1ccc(Cl)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H13Cl2NO3S/c22-12-5-7-13(8-6-12)24(14-9-10-16(25)17(26)11-14)21(27)20-19(23)15-3-1-2-4-18(15)28-20/h1-11,25-26H
InChIKeyVHQLIUPLPUFMAE-UHFFFAOYSA-N
MW430.31 g/mol
LogP6.60
Rot. Bonds3

About 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 141010415) has the molecular formula C21H13Cl2NO3S and a molecular weight of 430.31 g/mol. Its IUPAC name is 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID141010415
Molecular FormulaC21H13Cl2NO3S
Molecular Weight430.31 g/mol
Exact Mass429.00
IUPAC Name3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(c1ccc(Cl)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H13Cl2NO3S/c22-12-5-7-13(8-6-12)24(14-9-10-16(25)17(26)11-14)21(27)20-19(23)15-3-1-2-4-18(15)28-20/h1-11,25-26H
InChIKeyVHQLIUPLPUFMAE-UHFFFAOYSA-N
XLogP6.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 141010445
3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 141054213
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 31138609
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide (CID 141010415) is 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(c1ccc(Cl)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VHQLIUPLPUFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO3S/c22-12-5-7-13(8-6-12)24(14-9-10-16(25)17(26)11-14)21(27)20-19(23)15-3-1-2-4-18(15)28-20/h1-11,25-26H.
What are the key properties of 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 430.31 g/mol, XLogP of 6.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 141010415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).