4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide

C23H29ClN4OS — CID 44522092

IUPAC4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1
InChIInChI=1S/C23H29ClN4OS/c1-3-8-27-10-12-28(13-11-27)9-4-7-25-23(29)20-15-18-21(30-20)17-14-16(2)5-6-19(17)26-22(18)24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,25,29)
InChIKeyYXEOHYMDZCEFCF-UHFFFAOYSA-N
MW445.03 g/mol
LogP4.56
Rot. Bonds7

About 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide

4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 44522092) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
PubChem CID44522092
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Name4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1
InChIInChI=1S/C23H29ClN4OS/c1-3-8-27-10-12-28(13-11-27)9-4-7-25-23(29)20-15-18-21(30-20)17-14-16(2)5-6-19(17)26-22(18)24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,25,29)
InChIKeyYXEOHYMDZCEFCF-UHFFFAOYSA-N
XLogP4.56
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]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 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide (CID 44522092) is 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide is CCCN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1.
What is the InChIKey of 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is YXEOHYMDZCEFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4OS/c1-3-8-27-10-12-28(13-11-27)9-4-7-25-23(29)20-15-18-21(30-20)17-14-16(2)5-6-19(17)26-22(18)24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,25,29).
What are the key properties of 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 445.03 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 44522092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).