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

C20H24N4O5S — CID 118079156

IUPAC(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn([C@@H]4CCCS(=O)(=O)C4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H24N4O5S/c1-13-10-22(20(26)27)19-8-15(5-6-18(19)24(13)14(2)25)16-9-21-23(11-16)17-4-3-7-30(28,29)12-17/h5-6,8-9,11,13,17H,3-4,7,10,12H2,1-2H3,(H,26,27)/t13-,17+/m0/s1
InChIKeyDYLJDXXFZWIRBY-SUMWQHHRSA-N
MW432.50 g/mol
LogP2.54
Rot. Bonds2

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

(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079156) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079156
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn([C@@H]4CCCS(=O)(=O)C4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H24N4O5S/c1-13-10-22(20(26)27)19-8-15(5-6-18(19)24(13)14(2)25)16-9-21-23(11-16)17-4-3-7-30(28,29)12-17/h5-6,8-9,11,13,17H,3-4,7,10,12H2,1-2H3,(H,26,27)/t13-,17+/m0/s1
InChIKeyDYLJDXXFZWIRBY-SUMWQHHRSA-N
XLogP2.54
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123674638
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079156) is (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn([C@@H]4CCCS(=O)(=O)C4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is DYLJDXXFZWIRBY-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-13-10-22(20(26)27)19-8-15(5-6-18(19)24(13)14(2)25)16-9-21-23(11-16)17-4-3-7-30(28,29)12-17/h5-6,8-9,11,13,17H,3-4,7,10,12H2,1-2H3,(H,26,27)/t13-,17+/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of 2.54, 2 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-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).