3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide

C22H14Cl2N2O3S — CID 18376730

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(O)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H14Cl2N2O3S/c23-12-5-7-13(8-6-12)25-21(28)16-11-14(27)9-10-17(16)26-22(29)20-19(24)15-3-1-2-4-18(15)30-20/h1-11,27H,(H,25,28)(H,26,29)
InChIKeyZICRHOIDBXHVQZ-UHFFFAOYSA-N
MW457.34 g/mol
LogP6.42
Rot. Bonds4

About 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376730) has the molecular formula C22H14Cl2N2O3S and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376730
Molecular FormulaC22H14Cl2N2O3S
Molecular Weight457.34 g/mol
Exact Mass456.01
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(O)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H14Cl2N2O3S/c23-12-5-7-13(8-6-12)25-21(28)16-11-14(27)9-10-17(16)26-22(29)20-19(24)15-3-1-2-4-18(15)30-20/h1-11,27H,(H,25,28)(H,26,29)
InChIKeyZICRHOIDBXHVQZ-UHFFFAOYSA-N
XLogP6.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
CID 18376598
3-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
CID 18376848
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
CID 18376897
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide
CID 18376970
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide
CID 18377031
3-chloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4474562
N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 54738720
N-(4-chlorophenyl)-5-(3-hydroxyphenyl)thiophene-2-carboxamide
CID 137518277
N-(3-chlorophenyl)-5-(3-hydroxyphenyl)thiophene-2-carboxamide
CID 176182031
2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
CID 57331341
3-chloro-N-[2-[(4-hydroxyphenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
CID 44296230
3-[[2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]benzoyl]amino]benzoic acid
CID 44296270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide (CID 18376730) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(O)ccc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZICRHOIDBXHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3S/c23-12-5-7-13(8-6-12)25-21(28)16-11-14(27)9-10-17(16)26-22(29)20-19(24)15-3-1-2-4-18(15)30-20/h1-11,27H,(H,25,28)(H,26,29).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 457.34 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-hydroxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).