N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C23H22Cl3N3O2S — CID 4209353

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1
InChIInChI=1S/C23H22Cl3N3O2S/c1-2-3-20(30)29-10-8-28(9-11-29)18-7-5-15(13-17(18)25)27-23(31)22-21(26)16-6-4-14(24)12-19(16)32-22/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,31)
InChIKeyNWHMNJNRUDWWCO-UHFFFAOYSA-N
MW510.87 g/mol
LogP6.56
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 4209353) has the molecular formula C23H22Cl3N3O2S and a molecular weight of 510.87 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID4209353
Molecular FormulaC23H22Cl3N3O2S
Molecular Weight510.87 g/mol
Exact Mass509.05
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1
InChIInChI=1S/C23H22Cl3N3O2S/c1-2-3-20(30)29-10-8-28(9-11-29)18-7-5-15(13-17(18)25)27-23(31)22-21(26)16-6-4-14(24)12-19(16)32-22/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,31)
InChIKeyNWHMNJNRUDWWCO-UHFFFAOYSA-N
XLogP6.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.87
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 30490845
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-chloropyridine-3-carboxamide
CID 5185889

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 4209353) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is NWHMNJNRUDWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O2S/c1-2-3-20(30)29-10-8-28(9-11-29)18-7-5-15(13-17(18)25)27-23(31)22-21(26)16-6-4-14(24)12-19(16)32-22/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,31).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 510.87 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4209353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).