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

C22H13Cl3N2O3S — CID 18376598

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl3N2O3S/c23-11-5-7-13(8-6-11)26-21(29)15-9-12(24)10-16(28)19(15)27-22(30)20-18(25)14-3-1-2-4-17(14)31-20/h1-10,28H,(H,26,29)(H,27,30)
InChIKeyYUNWONLPUONZLY-UHFFFAOYSA-N
MW491.78 g/mol
LogP7.07
Rot. Bonds4

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376598) has the molecular formula C22H13Cl3N2O3S and a molecular weight of 491.78 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376598
Molecular FormulaC22H13Cl3N2O3S
Molecular Weight491.78 g/mol
Exact Mass489.97
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl3N2O3S/c23-11-5-7-13(8-6-11)26-21(29)15-9-12(24)10-16(28)19(15)27-22(30)20-18(25)14-3-1-2-4-17(14)31-20/h1-10,28H,(H,26,29)(H,27,30)
InChIKeyYUNWONLPUONZLY-UHFFFAOYSA-N
XLogP7.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.78
LogP ≤ 57.07
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-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide (CID 18376598) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(O)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YUNWONLPUONZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3N2O3S/c23-11-5-7-13(8-6-11)26-21(29)15-9-12(24)10-16(28)19(15)27-22(30)20-18(25)14-3-1-2-4-17(14)31-20/h1-10,28H,(H,26,29)(H,27,30).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 491.78 g/mol, XLogP of 7.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-hydroxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).