N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C24H15BrClNO2S — CID 10413515

IUPACN-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C24H15BrClNO2S/c25-17-5-3-4-15(14-17)8-13-20(28)16-9-11-18(12-10-16)27-24(29)23-22(26)19-6-1-2-7-21(19)30-23/h1-14H,(H,27,29)/b13-8+
InChIKeyILHDUQVYZWKLJE-MDWZMJQESA-N
MW496.81 g/mol
LogP7.47
Rot. Bonds5

About N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 10413515) has the molecular formula C24H15BrClNO2S and a molecular weight of 496.81 g/mol. Its IUPAC name is N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID10413515
Molecular FormulaC24H15BrClNO2S
Molecular Weight496.81 g/mol
Exact Mass494.97
IUPAC NameN-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C24H15BrClNO2S/c25-17-5-3-4-15(14-17)8-13-20(28)16-9-11-18(12-10-16)27-24(29)23-22(26)19-6-1-2-7-21(19)30-23/h1-14H,(H,27,29)/b13-8+
InChIKeyILHDUQVYZWKLJE-MDWZMJQESA-N
XLogP7.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 11784869
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46585187
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 10413515) is N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(/C=C/c1cccc(Br)c1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is ILHDUQVYZWKLJE-MDWZMJQESA-N. The full InChI is InChI=1S/C24H15BrClNO2S/c25-17-5-3-4-15(14-17)8-13-20(28)16-9-11-18(12-10-16)27-24(29)23-22(26)19-6-1-2-7-21(19)30-23/h1-14H,(H,27,29)/b13-8+.
What are the key properties of N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 496.81 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10413515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).