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

C23H22N4O2S — CID 20855973

IUPACN-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide
SMILESCN1CCN(c2ccccc2NC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIInChI=1S/C23H22N4O2S/c1-26-10-12-27(13-11-26)19-9-5-4-8-18(19)25-23(29)20-14-16-21(30-20)15-6-2-3-7-17(15)24-22(16)28/h2-9,14H,10-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyBASDQIUZAKWSHF-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.75
Rot. Bonds3

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

N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 20855973) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide
PubChem CID20855973
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide
SMILESCN1CCN(c2ccccc2NC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1
InChIInChI=1S/C23H22N4O2S/c1-26-10-12-27(13-11-26)19-9-5-4-8-18(19)25-23(29)20-14-16-21(30-20)15-6-2-3-7-17(15)24-22(16)28/h2-9,14H,10-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyBASDQIUZAKWSHF-UHFFFAOYSA-N
XLogP3.75
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide (CID 20855973) is N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide is CN1CCN(c2ccccc2NC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is BASDQIUZAKWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-26-10-12-27(13-11-26)19-9-5-4-8-18(19)25-23(29)20-14-16-21(30-20)15-6-2-3-7-17(15)24-22(16)28/h2-9,14H,10-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide?
N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 20855973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).