[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate

C23H23N3O4S2 — CID 123156332

IUPAC[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
SMILESCS(=O)OCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2SC3)c1
InChIInChI=1S/C23H23N3O4S2/c1-32(28)30-14-16-5-4-6-17(13-16)26-22-18-7-2-3-8-20(18)31-15-19(22)21(24-26)23(27)25-9-11-29-12-10-25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKTJDPHNHQDBWMZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.43
Rot. Bonds5

About [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate

[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate (PubChem CID 123156332) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate.

Molecular Properties

Compound Name[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
PubChem CID123156332
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
SMILESCS(=O)OCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2SC3)c1
InChIInChI=1S/C23H23N3O4S2/c1-32(28)30-14-16-5-4-6-17(13-16)26-22-18-7-2-3-8-20(18)31-15-19(22)21(24-26)23(27)25-9-11-29-12-10-25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKTJDPHNHQDBWMZ-UHFFFAOYSA-N
XLogP3.43
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate?
The IUPAC name of [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate (CID 123156332) is [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate.
What is the SMILES notation for [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate?
The canonical SMILES for [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate is CS(=O)OCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2SC3)c1.
What is the InChIKey of [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate?
The InChIKey is KTJDPHNHQDBWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-32(28)30-14-16-5-4-6-17(13-16)26-22-18-7-2-3-8-20(18)31-15-19(22)21(24-26)23(27)25-9-11-29-12-10-25/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate?
[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate has a molecular weight of 469.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate is sourced from PubChem (CID 123156332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).