3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

C28H23Cl2N3O2S — CID 43914233

IUPAC3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C28H23Cl2N3O2S/c29-20-11-12-23(22(18-20)31-28(35)27-26(30)21-8-4-5-9-24(21)36-27)32-14-16-33(17-15-32)25(34)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,31,35)/b13-10+
InChIKeyBGIGEUXAIMLPRB-JLHYYAGUSA-N
MW536.48 g/mol
LogP6.82
Rot. Bonds5

About 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 43914233) has the molecular formula C28H23Cl2N3O2S and a molecular weight of 536.48 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID43914233
Molecular FormulaC28H23Cl2N3O2S
Molecular Weight536.48 g/mol
Exact Mass535.09
IUPAC Name3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C28H23Cl2N3O2S/c29-20-11-12-23(22(18-20)31-28(35)27-26(30)21-8-4-5-9-24(21)36-27)32-14-16-33(17-15-32)25(34)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,31,35)/b13-10+
InChIKeyBGIGEUXAIMLPRB-JLHYYAGUSA-N
XLogP6.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539381
N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43914829
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 46534358
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169354415
3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358633
3-chloro-N-(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-1-benzothiophene-2-carboxamide
CID 35397504
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 43914233) is 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BGIGEUXAIMLPRB-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2S/c29-20-11-12-23(22(18-20)31-28(35)27-26(30)21-8-4-5-9-24(21)36-27)32-14-16-33(17-15-32)25(34)13-10-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,31,35)/b13-10+.
What are the key properties of 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 536.48 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43914233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).