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

C23H16BrClN2O2S — CID 10368685

IUPACN-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C23H16BrClN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyZINRCTTXYKLXLO-UHFFFAOYSA-N
MW499.82 g/mol
LogP7.13
Rot. Bonds4

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

N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 10368685) has the molecular formula C23H16BrClN2O2S and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID10368685
Molecular FormulaC23H16BrClN2O2S
Molecular Weight499.82 g/mol
Exact Mass497.98
IUPAC NameN-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C23H16BrClN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyZINRCTTXYKLXLO-UHFFFAOYSA-N
XLogP7.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.82
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 10368685) is N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is ZINRCTTXYKLXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 499.82 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)carbamoyl]-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).