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

C23H16ClFN2O2S — CID 2796875

IUPAC3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H16ClFN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(25)8-10-15)27-23(29)21-20(24)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyFBPXLHRHDPRVOH-UHFFFAOYSA-N
MW438.91 g/mol
LogP6.51
Rot. Bonds4

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

3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2796875) has the molecular formula C23H16ClFN2O2S and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID2796875
Molecular FormulaC23H16ClFN2O2S
Molecular Weight438.91 g/mol
Exact Mass438.06
IUPAC Name3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H16ClFN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(25)8-10-15)27-23(29)21-20(24)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyFBPXLHRHDPRVOH-UHFFFAOYSA-N
XLogP6.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CID 10073666
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-chlorophenyl)amino]carbonyl]-4-methylphenyl]-
CID 10411684
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-methyl-1-benzothiophene-2-carboxamide
CID 18376901
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-methyl-1-benzothiophene-2-carboxamide
CID 18377048
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 10481025
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-methylthiophene-2-carboxamide
CID 18376748
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18376891
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 18376959
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18377002
N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 10368685
3-Chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 606829
2-(2,6-Dimethylanilino)-2-oxoethyl 3-chlorobenzo[b]thiophene-2-carbothioate
CID 2797531

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (CID 2796875) is 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FBPXLHRHDPRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(25)8-10-15)27-23(29)21-20(24)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.91 g/mol, XLogP of 6.51, 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-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2796875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).