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

C20H25N5O5S — CID 118079763

IUPAC(3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCN4CCCS4(=O)=O)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H25N5O5S/c1-14-12-24(20(27)28)19-10-16(4-5-18(19)25(14)15(2)26)17-11-21-22(13-17)7-8-23-6-3-9-31(23,29)30/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyLBTJUWBZJPYDLT-AWEZNQCLSA-N
MW447.52 g/mol
LogP1.83
Rot. Bonds4

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

(3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079763) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079763
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name(3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCN4CCCS4(=O)=O)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H25N5O5S/c1-14-12-24(20(27)28)19-10-16(4-5-18(19)25(14)15(2)26)17-11-21-22(13-17)7-8-23-6-3-9-31(23,29)30/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyLBTJUWBZJPYDLT-AWEZNQCLSA-N
XLogP1.83
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061
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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079763) is (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(CCN4CCCS4(=O)=O)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is LBTJUWBZJPYDLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-14-12-24(20(27)28)19-10-16(4-5-18(19)25(14)15(2)26)17-11-21-22(13-17)7-8-23-6-3-9-31(23,29)30/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 447.52 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-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).