[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone

C21H19ClN4O3S — CID 167236825

IUPAC[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone
SMILESO=C(c1cc(CO)cs1)N1CCN(c2cnc3cc(Cl)c(C#CCO)cc3n2)CC1
InChIInChI=1S/C21H19ClN4O3S/c22-16-10-17-18(9-15(16)2-1-7-27)24-20(11-23-17)25-3-5-26(6-4-25)21(29)19-8-14(12-28)13-30-19/h8-11,13,27-28H,3-7,12H2
InChIKeyJLTBHSBIEYFPAA-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.14
Rot. Bonds3

About [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone

[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone (PubChem CID 167236825) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone
PubChem CID167236825
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone
SMILESO=C(c1cc(CO)cs1)N1CCN(c2cnc3cc(Cl)c(C#CCO)cc3n2)CC1
InChIInChI=1S/C21H19ClN4O3S/c22-16-10-17-18(9-15(16)2-1-7-27)24-20(11-23-17)25-3-5-26(6-4-25)21(29)19-8-14(12-28)13-30-19/h8-11,13,27-28H,3-7,12H2
InChIKeyJLTBHSBIEYFPAA-UHFFFAOYSA-N
XLogP2.14
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone (CID 167236825) is [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone is O=C(c1cc(CO)cs1)N1CCN(c2cnc3cc(Cl)c(C#CCO)cc3n2)CC1.
What is the InChIKey of [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone?
The InChIKey is JLTBHSBIEYFPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c22-16-10-17-18(9-15(16)2-1-7-27)24-20(11-23-17)25-3-5-26(6-4-25)21(29)19-8-14(12-28)13-30-19/h8-11,13,27-28H,3-7,12H2.
What are the key properties of [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone?
[4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone has a molecular weight of 442.93 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-7-(3-hydroxyprop-1-ynyl)quinoxalin-2-yl]piperazin-1-yl]-[4-(hydroxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 167236825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).