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

C23H15Cl3N2O2S — CID 18376901

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C23H15Cl3N2O2S/c1-12-2-8-16-19(10-12)31-21(20(16)26)23(30)28-18-9-5-14(25)11-17(18)22(29)27-15-6-3-13(24)4-7-15/h2-11H,1H3,(H,27,29)(H,28,30)
InChIKeyYAQJDQSFMATAHT-UHFFFAOYSA-N
MW489.81 g/mol
LogP7.67
Rot. Bonds4

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18376901) has the molecular formula C23H15Cl3N2O2S and a molecular weight of 489.81 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID18376901
Molecular FormulaC23H15Cl3N2O2S
Molecular Weight489.81 g/mol
Exact Mass487.99
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C23H15Cl3N2O2S/c1-12-2-8-16-19(10-12)31-21(20(16)26)23(30)28-18-9-5-14(25)11-17(18)22(29)27-15-6-3-13(24)4-7-15/h2-11H,1H3,(H,27,29)(H,28,30)
InChIKeyYAQJDQSFMATAHT-UHFFFAOYSA-N
XLogP7.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.81
LogP ≤ 57.67
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
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
2-(4-{[3-Chloro-2-({4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}carbamoyl)-1-benzothiophen-6-yl]methyl}piperazin-1-yl)acetic acid
CID 18376826
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-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 18376901) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is YAQJDQSFMATAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O2S/c1-12-2-8-16-19(10-12)31-21(20(16)26)23(30)28-18-9-5-14(25)11-17(18)22(29)27-15-6-3-13(24)4-7-15/h2-11H,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 489.81 g/mol, XLogP of 7.67, 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-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).