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

C20H20ClN3OS — CID 1086050

IUPAC3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3OS/c1-23-10-12-24(13-11-23)15-8-6-14(7-9-15)22-20(25)19-18(21)16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyPQXJTUXHWHJQBX-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.56
Rot. Bonds3

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

3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 1086050) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID1086050
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3OS/c1-23-10-12-24(13-11-23)15-8-6-14(7-9-15)22-20(25)19-18(21)16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyPQXJTUXHWHJQBX-UHFFFAOYSA-N
XLogP4.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 1086050) is 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1.
What is the InChIKey of 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PQXJTUXHWHJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-23-10-12-24(13-11-23)15-8-6-14(7-9-15)22-20(25)19-18(21)16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3,(H,22,25).
What are the key properties of 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1086050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).