N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide

C26H27FN4O2S — CID 15998133

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2cc3cc(C(=O)NCCCN4CCN(c5ccccc5F)CC4)sc3nc2c1
InChIInChI=1S/C26H27FN4O2S/c1-33-20-8-7-18-15-19-16-24(34-26(19)29-22(18)17-20)25(32)28-9-4-10-30-11-13-31(14-12-30)23-6-3-2-5-21(23)27/h2-3,5-8,15-17H,4,9-14H2,1H3,(H,28,32)
InChIKeyLDJYPYGKFWYFJR-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.54
Rot. Bonds7

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide (PubChem CID 15998133) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
PubChem CID15998133
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2cc3cc(C(=O)NCCCN4CCN(c5ccccc5F)CC4)sc3nc2c1
InChIInChI=1S/C26H27FN4O2S/c1-33-20-8-7-18-15-19-16-24(34-26(19)29-22(18)17-20)25(32)28-9-4-10-30-11-13-31(14-12-30)23-6-3-2-5-21(23)27/h2-3,5-8,15-17H,4,9-14H2,1H3,(H,28,32)
InChIKeyLDJYPYGKFWYFJR-UHFFFAOYSA-N
XLogP4.54
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide (CID 15998133) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide is COc1ccc2cc3cc(C(=O)NCCCN4CCN(c5ccccc5F)CC4)sc3nc2c1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is LDJYPYGKFWYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-33-20-8-7-18-15-19-16-24(34-26(19)29-22(18)17-20)25(32)28-9-4-10-30-11-13-31(14-12-30)23-6-3-2-5-21(23)27/h2-3,5-8,15-17H,4,9-14H2,1H3,(H,28,32).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-7-methoxythieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 15998133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).