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

C23H16ClFN2O3S — CID 18376724

IUPAC3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H16ClFN2O3S/c1-30-15-10-11-18(17(12-15)22(28)26-14-8-6-13(25)7-9-14)27-23(29)21-20(24)16-4-2-3-5-19(16)31-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyLEXKXXJKROXLON-UHFFFAOYSA-N
MW454.91 g/mol
LogP6.21
Rot. Bonds5

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

3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376724) has the molecular formula C23H16ClFN2O3S and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376724
Molecular FormulaC23H16ClFN2O3S
Molecular Weight454.91 g/mol
Exact Mass454.06
IUPAC Name3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H16ClFN2O3S/c1-30-15-10-11-18(17(12-15)22(28)26-14-8-6-13(25)7-9-14)27-23(29)21-20(24)16-4-2-3-5-19(16)31-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyLEXKXXJKROXLON-UHFFFAOYSA-N
XLogP6.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide (CID 18376724) is 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LEXKXXJKROXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3S/c1-30-15-10-11-18(17(12-15)22(28)26-14-8-6-13(25)7-9-14)27-23(29)21-20(24)16-4-2-3-5-19(16)31-21/h2-12H,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methoxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).