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

C30H32N4O4S — CID 123487227

IUPAC1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone
SMILESCC1CCOCCC1CC(=O)c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)c1ccccc1-2
InChIInChI=1S/C30H32N4O4S/c1-21-9-14-37-15-10-22(21)17-27(35)29-26-19-39(36)28-8-3-2-7-25(28)30(26)34(32-29)23-5-4-6-24(18-23)38-16-13-33-12-11-31-20-33/h2-8,11-12,18,20-22H,9-10,13-17,19H2,1H3
InChIKeyFBYOSUNDEHCVRD-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.07
Rot. Bonds8

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

1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone (PubChem CID 123487227) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone
PubChem CID123487227
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone
SMILESCC1CCOCCC1CC(=O)c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)c1ccccc1-2
InChIInChI=1S/C30H32N4O4S/c1-21-9-14-37-15-10-22(21)17-27(35)29-26-19-39(36)28-8-3-2-7-25(28)30(26)34(32-29)23-5-4-6-24(18-23)38-16-13-33-12-11-31-20-33/h2-8,11-12,18,20-22H,9-10,13-17,19H2,1H3
InChIKeyFBYOSUNDEHCVRD-UHFFFAOYSA-N
XLogP5.07
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone with MolForge

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Related Compounds

1-{3-[2-(1H-Imidazol-1-yl)ethoxy]phenyl}-3-(morpholin-4-ylcarbonyl)-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 66580962
[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 122545700
morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545759
2-(5-methyloxepan-4-yl)-1-[1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]ethanone
CID 123424848
[5-hydroxy-1-[3-(2-imidazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-5-ium-3-yl]-morpholin-4-ylmethanone
CID 144184809

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone?
The IUPAC name of 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone (CID 123487227) is 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone.
What is the SMILES notation for 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone?
The canonical SMILES for 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone is CC1CCOCCC1CC(=O)c1nn(-c2cccc(OCCn3ccnc3)c2)c2c1CS(=O)c1ccccc1-2.
What is the InChIKey of 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone?
The InChIKey is FBYOSUNDEHCVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-21-9-14-37-15-10-22(21)17-27(35)29-26-19-39(36)28-8-3-2-7-25(28)30(26)34(32-29)23-5-4-6-24(18-23)38-16-13-33-12-11-31-20-33/h2-8,11-12,18,20-22H,9-10,13-17,19H2,1H3.
What are the key properties of 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone?
1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone has a molecular weight of 544.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-2-(5-methyloxepan-4-yl)ethanone is sourced from PubChem (CID 123487227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).