3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

C23H17ClN2O2S — CID 18376717

IUPAC3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H17ClN2O2S/c1-14-11-12-18(17(13-14)22(27)25-15-7-3-2-4-8-15)26-23(28)21-20(24)16-9-5-6-10-19(16)29-21/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyFYZHNHHNHSEJGK-UHFFFAOYSA-N
MW420.92 g/mol
LogP6.37
Rot. Bonds4

About 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376717) has the molecular formula C23H17ClN2O2S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376717
Molecular FormulaC23H17ClN2O2S
Molecular Weight420.92 g/mol
Exact Mass420.07
IUPAC Name3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H17ClN2O2S/c1-14-11-12-18(17(13-14)22(27)25-15-7-3-2-4-8-15)26-23(28)21-20(24)16-9-5-6-10-19(16)29-21/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyFYZHNHHNHSEJGK-UHFFFAOYSA-N
XLogP6.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 56.37
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
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}-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 18376717) is 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FYZHNHHNHSEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S/c1-14-11-12-18(17(13-14)22(27)25-15-7-3-2-4-8-15)26-23(28)21-20(24)16-9-5-6-10-19(16)29-21/h2-13H,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).