methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

C19H25N3O4S — CID 6559547

IUPACmethyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=S)Nc1cccc(OC)c1
InChIInChI=1S/C19H25N3O4S/c1-25-13-7-5-6-12(10-13)20-19(27)22-15-9-4-3-8-14(15)21-18(24)16(22)11-17(23)26-2/h5-7,10,14-16H,3-4,8-9,11H2,1-2H3,(H,20,27)(H,21,24)/t14-,15+,16+/m0/s1
InChIKeyQJGQSEHEHZFGMX-ARFHVFGLSA-N
MW391.49 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (PubChem CID 6559547) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
PubChem CID6559547
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=S)Nc1cccc(OC)c1
InChIInChI=1S/C19H25N3O4S/c1-25-13-7-5-6-12(10-13)20-19(27)22-15-9-4-3-8-14(15)21-18(24)16(22)11-17(23)26-2/h5-7,10,14-16H,3-4,8-9,11H2,1-2H3,(H,20,27)(H,21,24)/t14-,15+,16+/m0/s1
InChIKeyQJGQSEHEHZFGMX-ARFHVFGLSA-N
XLogP2.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate with MolForge

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Related Compounds

(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 7368982
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,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide
CID 124832615
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-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
2-(cyclopentylamino)-N-(3-methoxyphenyl)-2-sulfanylideneacetamide
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N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
CID 4890022
N-(3-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (CID 6559547) is methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=S)Nc1cccc(OC)c1.
What is the InChIKey of methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The InChIKey is QJGQSEHEHZFGMX-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-25-13-7-5-6-12(10-13)20-19(27)22-15-9-4-3-8-14(15)21-18(24)16(22)11-17(23)26-2/h5-7,10,14-16H,3-4,8-9,11H2,1-2H3,(H,20,27)(H,21,24)/t14-,15+,16+/m0/s1.
What are the key properties of methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate has a molecular weight of 391.49 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is sourced from PubChem (CID 6559547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).