3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide

C22H14Cl2N2O3S — CID 18376897

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H14Cl2N2O3S/c23-12-8-10-13(11-9-12)25-21(28)15-5-3-6-16(27)19(15)26-22(29)20-18(24)14-4-1-2-7-17(14)30-20/h1-11,27H,(H,25,28)(H,26,29)
InChIKeyJZFBVCHXLWYIEA-UHFFFAOYSA-N
MW457.34 g/mol
LogP6.42
Rot. Bonds4

About 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376897) 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]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376897
Molecular FormulaC22H14Cl2N2O3S
Molecular Weight457.34 g/mol
Exact Mass456.01
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H14Cl2N2O3S/c23-12-8-10-13(11-9-12)25-21(28)15-5-3-6-16(27)19(15)26-22(29)20-18(24)14-4-1-2-7-17(14)30-20/h1-11,27H,(H,25,28)(H,26,29)
InChIKeyJZFBVCHXLWYIEA-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide (CID 18376897) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cccc(O)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JZFBVCHXLWYIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3S/c23-12-8-10-13(11-9-12)25-21(28)15-5-3-6-16(27)19(15)26-22(29)20-18(24)14-4-1-2-7-17(14)30-20/h1-11,27H,(H,25,28)(H,26,29).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-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]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).