2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide

C25H32ClN3OS — CID 15988984

IUPAC2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C25H32ClN3OS/c1-3-5-15-29(16-6-4-2)17-9-14-27-25(30)20-18-22(23-12-13-24(26)31-23)28-21-11-8-7-10-19(20)21/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,27,30)
InChIKeyNFCSSFISTZLVNQ-UHFFFAOYSA-N
MW458.07 g/mol
LogP6.64
Rot. Bonds12

About 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide (PubChem CID 15988984) has the molecular formula C25H32ClN3OS and a molecular weight of 458.07 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide
PubChem CID15988984
Molecular FormulaC25H32ClN3OS
Molecular Weight458.07 g/mol
Exact Mass457.20
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C25H32ClN3OS/c1-3-5-15-29(16-6-4-2)17-9-14-27-25(30)20-18-22(23-12-13-24(26)31-23)28-21-11-8-7-10-19(20)21/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,27,30)
InChIKeyNFCSSFISTZLVNQ-UHFFFAOYSA-N
XLogP6.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.07
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide (CID 15988984) is 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide is CCCCN(CCCC)CCCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide?
The InChIKey is NFCSSFISTZLVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3OS/c1-3-5-15-29(16-6-4-2)17-9-14-27-25(30)20-18-22(23-12-13-24(26)31-23)28-21-11-8-7-10-19(20)21/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,27,30).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide has a molecular weight of 458.07 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[3-(dibutylamino)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 15988984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).