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

C24H25N3O6S — CID 66578720

IUPAC[1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCOc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1
InChIInChI=1S/C24H25N3O6S/c1-31-13-14-33-18-6-4-5-17(15-18)27-23-19-7-2-3-8-21(19)34(29,30)16-20(23)22(25-27)24(28)26-9-11-32-12-10-26/h2-8,15H,9-14,16H2,1H3
InChIKeyALNSNMBSENGUSM-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.32
Rot. Bonds6

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

[1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66578720) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66578720
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCOc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1
InChIInChI=1S/C24H25N3O6S/c1-31-13-14-33-18-6-4-5-17(15-18)27-23-19-7-2-3-8-21(19)34(29,30)16-20(23)22(25-27)24(28)26-9-11-32-12-10-26/h2-8,15H,9-14,16H2,1H3
InChIKeyALNSNMBSENGUSM-UHFFFAOYSA-N
XLogP2.32
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Ethoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155514534
4-[5-(4-Ethoxyphenyl)-3-(morpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155530971
N-(3,5-dimethoxyphenyl)-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16009337
N-(2-Ethoxyphenyl)-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017100
[4-(4-Methoxyphenyl)-1-piperazinyl](1-methyl-5,5-dioxido-1,4-dihydrothiochromeno[4,3-C]pyrazol-3-YL)methanone
CID 16017760
N-[(4-methoxyphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017780
N-(2-ethoxybenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017807
N-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519950
N-(4-methoxyphenyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519975
6-Methoxy-3-(morpholin-4-ylcarbonyl)-1-phenyl-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 52950345
[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950352
(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950386

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66578720) is [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COCCOc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1.
What is the InChIKey of [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ALNSNMBSENGUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-31-13-14-33-18-6-4-5-17(15-18)27-23-19-7-2-3-8-21(19)34(29,30)16-20(23)22(25-27)24(28)26-9-11-32-12-10-26/h2-8,15H,9-14,16H2,1H3.
What are the key properties of [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 483.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66578720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).