N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide

C24H19ClN2O3S — CID 18376782

IUPACN-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C24H19ClN2O3S/c1-14-7-12-19(18(13-14)23(28)26-16-10-8-15(25)9-11-16)27-24(29)22-21(30-2)17-5-3-4-6-20(17)31-22/h3-13H,1-2H3,(H,26,28)(H,27,29)
InChIKeyHMHDXNVPVJOWEH-UHFFFAOYSA-N
MW450.95 g/mol
LogP6.38
Rot. Bonds5

About N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide

N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 18376782) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide
PubChem CID18376782
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC NameN-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C24H19ClN2O3S/c1-14-7-12-19(18(13-14)23(28)26-16-10-8-15(25)9-11-16)27-24(29)22-21(30-2)17-5-3-4-6-20(17)31-22/h3-13H,1-2H3,(H,26,28)(H,27,29)
InChIKeyHMHDXNVPVJOWEH-UHFFFAOYSA-N
XLogP6.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide (CID 18376782) is N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide is COc1c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is HMHDXNVPVJOWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-14-7-12-19(18(13-14)23(28)26-16-10-8-15(25)9-11-16)27-24(29)22-21(30-2)17-5-3-4-6-20(17)31-22/h3-13H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide?
N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).