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

C26H25N5O5S — CID 66580962

IUPAC[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O5S/c32-26(30-11-13-35-14-12-30)24-22-17-37(33,34)23-7-2-1-6-21(23)25(22)31(28-24)19-4-3-5-20(16-19)36-15-10-29-9-8-27-18-29/h1-9,16,18H,10-15,17H2
InChIKeyDKBIFPXBCXSLNM-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.57
Rot. Bonds6

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

[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580962) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580962
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC Name[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O5S/c32-26(30-11-13-35-14-12-30)24-22-17-37(33,34)23-7-2-1-6-21(23)25(22)31(28-24)19-4-3-5-20(16-19)36-15-10-29-9-8-27-18-29/h1-9,16,18H,10-15,17H2
InChIKeyDKBIFPXBCXSLNM-UHFFFAOYSA-N
XLogP2.57
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580962) is [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is DKBIFPXBCXSLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c32-26(30-11-13-35-14-12-30)24-22-17-37(33,34)23-7-2-1-6-21(23)25(22)31(28-24)19-4-3-5-20(16-19)36-15-10-29-9-8-27-18-29/h1-9,16,18H,10-15,17H2.
What are the key properties of [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 519.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).