7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide

C21H26N4O2S — CID 22434568

IUPAC7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2cc3cc(C(=O)NCCCN4CCN(C)CC4)sc3nc2c1
InChIInChI=1S/C21H26N4O2S/c1-24-8-10-25(11-9-24)7-3-6-22-20(26)19-13-16-12-15-4-5-17(27-2)14-18(15)23-21(16)28-19/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,26)
InChIKeyVDYLRFFITKTWCE-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.83
Rot. Bonds6

About 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide

7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide (PubChem CID 22434568) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide
PubChem CID22434568
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc2cc3cc(C(=O)NCCCN4CCN(C)CC4)sc3nc2c1
InChIInChI=1S/C21H26N4O2S/c1-24-8-10-25(11-9-24)7-3-6-22-20(26)19-13-16-12-15-4-5-17(27-2)14-18(15)23-21(16)28-19/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,26)
InChIKeyVDYLRFFITKTWCE-UHFFFAOYSA-N
XLogP2.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide (CID 22434568) is 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide is COc1ccc2cc3cc(C(=O)NCCCN4CCN(C)CC4)sc3nc2c1.
What is the InChIKey of 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is VDYLRFFITKTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-24-8-10-25(11-9-24)7-3-6-22-20(26)19-13-16-12-15-4-5-17(27-2)14-18(15)23-21(16)28-19/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,26).
What are the key properties of 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide?
7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 22434568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).