3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide

C22H13Cl2FN2O2S — CID 18376546

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl2FN2O2S/c23-12-5-8-14(9-6-12)26-21(28)15-10-7-13(25)11-17(15)27-22(29)20-19(24)16-3-1-2-4-18(16)30-20/h1-11H,(H,26,28)(H,27,29)
InChIKeyRAADHZPXZGIAJF-UHFFFAOYSA-N
MW459.33 g/mol
LogP6.85
Rot. Bonds4

About 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376546) has the molecular formula C22H13Cl2FN2O2S and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376546
Molecular FormulaC22H13Cl2FN2O2S
Molecular Weight459.33 g/mol
Exact Mass458.01
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl2FN2O2S/c23-12-5-8-14(9-6-12)26-21(28)15-10-7-13(25)11-17(15)27-22(29)20-19(24)16-3-1-2-4-18(16)30-20/h1-11H,(H,26,28)(H,27,29)
InChIKeyRAADHZPXZGIAJF-UHFFFAOYSA-N
XLogP6.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide (CID 18376546) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RAADHZPXZGIAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN2O2S/c23-12-5-8-14(9-6-12)26-21(28)15-10-7-13(25)11-17(15)27-22(29)20-19(24)16-3-1-2-4-18(16)30-20/h1-11H,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 459.33 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).