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

C20H23ClN4OS — CID 46256069

IUPAC4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)CC1
InChIInChI=1S/C20H23ClN4OS/c1-24-9-11-25(12-10-24)8-4-7-22-20(26)17-13-15-18(27-17)14-5-2-3-6-16(14)23-19(15)21/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,26)
InChIKeyIBFAIVSQYKGKCQ-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.47
Rot. Bonds5

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

4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 46256069) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
PubChem CID46256069
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)CC1
InChIInChI=1S/C20H23ClN4OS/c1-24-9-11-25(12-10-24)8-4-7-22-20(26)17-13-15-18(27-17)14-5-2-3-6-16(14)23-19(15)21/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,26)
InChIKeyIBFAIVSQYKGKCQ-UHFFFAOYSA-N
XLogP3.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide (CID 46256069) is 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide is CN1CCN(CCCNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)CC1.
What is the InChIKey of 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is IBFAIVSQYKGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-24-9-11-25(12-10-24)8-4-7-22-20(26)17-13-15-18(27-17)14-5-2-3-6-16(14)23-19(15)21/h2-3,5-6,13H,4,7-12H2,1H3,(H,22,26).
What are the key properties of 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide?
4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 46256069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).