(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone

C17H19N3O5S — CID 52950386

IUPAC(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C)c1-2
InChIInChI=1S/C17H19N3O5S/c1-19-16-12-4-3-11(24-2)9-14(12)26(22,23)10-13(16)15(18-19)17(21)20-5-7-25-8-6-20/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNRULIRPKJVMPDY-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.86
Rot. Bonds2

About (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone

(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (PubChem CID 52950386) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
PubChem CID52950386
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C)c1-2
InChIInChI=1S/C17H19N3O5S/c1-19-16-12-4-3-11(24-2)9-14(12)26(22,23)10-13(16)15(18-19)17(21)20-5-7-25-8-6-20/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNRULIRPKJVMPDY-UHFFFAOYSA-N
XLogP0.86
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Ethoxyphenyl)-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017100
N-[2-(4-Ethoxyphenyl)ethyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017196
[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-(2,5-dimethoxybenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017815
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
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519993
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017080
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519923
6-Methoxy-3-(morpholin-4-ylcarbonyl)-1-phenyl-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 52950345

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (CID 52950386) is (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C)c1-2.
What is the InChIKey of (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The InChIKey is NRULIRPKJVMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-19-16-12-4-3-11(24-2)9-14(12)26(22,23)10-13(16)15(18-19)17(21)20-5-7-25-8-6-20/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone has a molecular weight of 377.42 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 52950386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).