morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

C26H28N4O4S — CID 122545746

IUPACmorpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2cccc(CN3CCOCC3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H28N4O4S/c31-26(29-10-14-34-15-11-29)24-22-18-35(32)23-7-2-1-6-21(23)25(22)30(27-24)20-5-3-4-19(16-20)17-28-8-12-33-13-9-28/h1-7,16H,8-15,17-18H2
InChIKeyXNRXZIMQVYCSPJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.47
Rot. Bonds4

About morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 122545746) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID122545746
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Namemorpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2cccc(CN3CCOCC3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H28N4O4S/c31-26(29-10-14-34-15-11-29)24-22-18-35(32)23-7-2-1-6-21(23)25(22)30(27-24)20-5-3-4-19(16-20)17-28-8-12-33-13-9-28/h1-7,16H,8-15,17-18H2
InChIKeyXNRXZIMQVYCSPJ-UHFFFAOYSA-N
XLogP2.47
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (CID 122545746) is morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is O=C(c1nn(-c2cccc(CN3CCOCC3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is XNRXZIMQVYCSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c31-26(29-10-14-34-15-11-29)24-22-18-35(32)23-7-2-1-6-21(23)25(22)30(27-24)20-5-3-4-19(16-20)17-28-8-12-33-13-9-28/h1-7,16H,8-15,17-18H2.
What are the key properties of morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 492.60 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 122545746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).