N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C23H24ClN3O2S — CID 2950400

IUPACN-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c1-2-5-20(28)27-14-12-26(13-15-27)17-10-8-16(9-11-17)25-23(29)22-21(24)18-6-3-4-7-19(18)30-22/h3-4,6-11H,2,5,12-15H2,1H3,(H,25,29)
InChIKeyKWEYECLPYPLJFN-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.26
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 2950400) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID2950400
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c1-2-5-20(28)27-14-12-26(13-15-27)17-10-8-16(9-11-17)25-23(29)22-21(24)18-6-3-4-7-19(18)30-22/h3-4,6-11H,2,5,12-15H2,1H3,(H,25,29)
InChIKeyKWEYECLPYPLJFN-UHFFFAOYSA-N
XLogP5.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 2950400) is N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is KWEYECLPYPLJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-2-5-20(28)27-14-12-26(13-15-27)17-10-8-16(9-11-17)25-23(29)22-21(24)18-6-3-4-7-19(18)30-22/h3-4,6-11H,2,5,12-15H2,1H3,(H,25,29).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.26, 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)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2950400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).