4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide

C22H28N4O2S — CID 15990987

IUPAC4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIInChI=1S/C22H28N4O2S/c1-2-9-25-11-13-26(14-12-25)10-5-8-23-22(28)19-15-17-20(29-19)16-6-3-4-7-18(16)24-21(17)27/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,23,28)(H,24,27)
InChIKeyZXRJVGGQCLOWOP-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.89
Rot. Bonds7

About 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide

4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 15990987) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide
PubChem CID15990987
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIInChI=1S/C22H28N4O2S/c1-2-9-25-11-13-26(14-12-25)10-5-8-23-22(28)19-15-17-20(29-19)16-6-3-4-7-18(16)24-21(17)27/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,23,28)(H,24,27)
InChIKeyZXRJVGGQCLOWOP-UHFFFAOYSA-N
XLogP2.89
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide (CID 15990987) is 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide is CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1.
What is the InChIKey of 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is ZXRJVGGQCLOWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-2-9-25-11-13-26(14-12-25)10-5-8-23-22(28)19-15-17-20(29-19)16-6-3-4-7-18(16)24-21(17)27/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide?
4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 15990987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).