(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C18H22N4O5S — CID 118079513

IUPAC(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C18H22N4O5S/c1-12-10-21(18(24)25)17-8-14(4-5-16(17)22(12)13(2)23)15-9-19-20(11-15)6-7-28(3,26)27/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyHELRNUHSWWRHLC-LBPRGKRZSA-N
MW406.46 g/mol
LogP1.83
Rot. Bonds4

About (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079513) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079513
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C18H22N4O5S/c1-12-10-21(18(24)25)17-8-14(4-5-16(17)22(12)13(2)23)15-9-19-20(11-15)6-7-28(3,26)27/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyHELRNUHSWWRHLC-LBPRGKRZSA-N
XLogP1.83
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
Benzothiazepine analog 11
CID 118080527
Cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123879162
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 91758775
(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078859
Propan-2-yl 4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078863
propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078865
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078965
1-[4-(Cyclopropanecarbonyl)-6-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078966
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078986

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079513) is (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is HELRNUHSWWRHLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12-10-21(18(24)25)17-8-14(4-5-16(17)22(12)13(2)23)15-9-19-20(11-15)6-7-28(3,26)27/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).