[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C26H25N5O4S — CID 122545700

IUPAC[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O4S/c32-26(30-11-13-34-14-12-30)24-22-17-36(33)23-7-2-1-6-21(23)25(22)31(28-24)19-4-3-5-20(16-19)35-15-10-29-9-8-27-18-29/h1-9,16,18H,10-15,17H2
InChIKeyOQDAZUNOIVVYJM-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.91
Rot. Bonds6

About [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 122545700) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID122545700
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Name[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O4S/c32-26(30-11-13-34-14-12-30)24-22-17-36(33)23-7-2-1-6-21(23)25(22)31(28-24)19-4-3-5-20(16-19)35-15-10-29-9-8-27-18-29/h1-9,16,18H,10-15,17H2
InChIKeyOQDAZUNOIVVYJM-UHFFFAOYSA-N
XLogP2.91
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 122545700) is [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is OQDAZUNOIVVYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c32-26(30-11-13-34-14-12-30)24-22-17-36(33)23-7-2-1-6-21(23)25(22)31(28-24)19-4-3-5-20(16-19)35-15-10-29-9-8-27-18-29/h1-9,16,18H,10-15,17H2.
What are the key properties of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 503.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122545700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).