2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide

C22H24ClN3O3S — CID 124834122

IUPAC2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2cccs2)cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-13-8-9-14(11-15(13)23)24-20(27)12-18-21(28)25-16-5-2-3-6-17(16)26(18)22(29)19-7-4-10-30-19/h4,7-11,16-18H,2-3,5-6,12H2,1H3,(H,24,27)(H,25,28)/t16-,17-,18-/m1/s1
InChIKeyKGKZYLYLFMCUMG-KZNAEPCWSA-N
MW445.97 g/mol
LogP3.99
Rot. Bonds4

About 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 124834122) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID124834122
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2cccs2)cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-13-8-9-14(11-15(13)23)24-20(27)12-18-21(28)25-16-5-2-3-6-17(16)26(18)22(29)19-7-4-10-30-19/h4,7-11,16-18H,2-3,5-6,12H2,1H3,(H,24,27)(H,25,28)/t16-,17-,18-/m1/s1
InChIKeyKGKZYLYLFMCUMG-KZNAEPCWSA-N
XLogP3.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

(2R,4aR,8aR)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 124832535
2-[(2S,4aS,8aS)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6579601
2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 7259252
2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
CID 98338099
2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
N-(3,4-dimethylphenyl)-2-[3-oxo-1-(thiophene-2-carbonyl)-2,4-dihydroquinoxalin-2-yl]acetamide
CID 3685053
N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
CID 4890022
2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 11898654
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 27105766
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42904904

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 124834122) is 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2cccs2)cc1Cl.
What is the InChIKey of 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is KGKZYLYLFMCUMG-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-13-8-9-14(11-15(13)23)24-20(27)12-18-21(28)25-16-5-2-3-6-17(16)26(18)22(29)19-7-4-10-30-19/h4,7-11,16-18H,2-3,5-6,12H2,1H3,(H,24,27)(H,25,28)/t16-,17-,18-/m1/s1.
What are the key properties of 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 445.97 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 124834122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).