cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C23H28N4O5S — CID 118318035

IUPACcyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CS(=O)(=O)C4)c3)cc2N(C(=O)OC2CCCC2)C[C@@H]1C
InChIInChI=1S/C23H28N4O5S/c1-15-11-25(23(29)32-20-5-3-4-6-20)22-9-17(7-8-21(22)27(15)16(2)28)18-10-24-26(12-18)19-13-33(30,31)14-19/h7-10,12,15,19-20H,3-6,11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyWKBZJEPCDLVFKC-HNNXBMFYSA-N
MW472.57 g/mol
LogP3.16
Rot. Bonds3

About cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118318035) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118318035
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Namecyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CS(=O)(=O)C4)c3)cc2N(C(=O)OC2CCCC2)C[C@@H]1C
InChIInChI=1S/C23H28N4O5S/c1-15-11-25(23(29)32-20-5-3-4-6-20)22-9-17(7-8-21(22)27(15)16(2)28)18-10-24-26(12-18)19-13-33(30,31)14-19/h7-10,12,15,19-20H,3-6,11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyWKBZJEPCDLVFKC-HNNXBMFYSA-N
XLogP3.16
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123674638
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080563
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080557
(11-chloro-2-azaspiro[5.5]undecan-8-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 162278266

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118318035) is cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CS(=O)(=O)C4)c3)cc2N(C(=O)OC2CCCC2)C[C@@H]1C.
What is the InChIKey of cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WKBZJEPCDLVFKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-15-11-25(23(29)32-20-5-3-4-6-20)22-9-17(7-8-21(22)27(15)16(2)28)18-10-24-26(12-18)19-13-33(30,31)14-19/h7-10,12,15,19-20H,3-6,11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118318035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).