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

C22H13Cl2FN2O2S — CID 18376816

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(F)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl2FN2O2S/c23-12-5-8-14(9-6-12)26-21(28)16-11-13(25)7-10-17(16)27-22(29)20-19(24)15-3-1-2-4-18(15)30-20/h1-11H,(H,26,28)(H,27,29)
InChIKeyFPBPCDLZUPUNFJ-UHFFFAOYSA-N
MW459.33 g/mol
LogP6.85
Rot. Bonds4

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

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376816) 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]-4-fluorophenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376816
Molecular FormulaC22H13Cl2FN2O2S
Molecular Weight459.33 g/mol
Exact Mass458.01
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(F)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl2FN2O2S/c23-12-5-8-14(9-6-12)26-21(28)16-11-13(25)7-10-17(16)27-22(29)20-19(24)15-3-1-2-4-18(15)30-20/h1-11H,(H,26,28)(H,27,29)
InChIKeyFPBPCDLZUPUNFJ-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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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(methanesulfinylmethyl)thiophene-2-carboxamide
CID 10028986
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}-4-[(methylsulfanyl)methyl]thiophene-2-carboxamide
CID 18376839
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
3-chloro-N-(2-((4-fluorophenyl)carbamoyl)-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 2796875
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}-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376888
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}-4,5-bis[(propylamino)methyl]thiophene-2-carboxamide
CID 18376919

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide (CID 18376816) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(F)ccc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FPBPCDLZUPUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN2O2S/c23-12-5-8-14(9-6-12)26-21(28)16-11-13(25)7-10-17(16)27-22(29)20-19(24)15-3-1-2-4-18(15)30-20/h1-11H,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-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]-4-fluorophenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).