ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H25N3O4S — CID 1180046

IUPACethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@H]2Nc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H25N3O4S/c1-3-29-22(28)19-13-9-8-12(2)10-17(13)30-21(19)25-18(26)11-16-20(27)24-15-7-5-4-6-14(15)23-16/h4-7,12,16,23H,3,8-11H2,1-2H3,(H,24,27)(H,25,26)/t12-,16-/m1/s1
InChIKeyPLCSJGVUVKLDSV-MLGOLLRUSA-N
MW427.53 g/mol
LogP3.81
Rot. Bonds5

About ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1180046) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1180046
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@H]2Nc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H25N3O4S/c1-3-29-22(28)19-13-9-8-12(2)10-17(13)30-21(19)25-18(26)11-16-20(27)24-15-7-5-4-6-14(15)23-16/h4-7,12,16,23H,3,8-11H2,1-2H3,(H,24,27)(H,25,26)/t12-,16-/m1/s1
InChIKeyPLCSJGVUVKLDSV-MLGOLLRUSA-N
XLogP3.81
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Analyze ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-2-[[2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1180058
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1177896
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636636
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1180046) is ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[C@H]2Nc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PLCSJGVUVKLDSV-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-29-22(28)19-13-9-8-12(2)10-17(13)30-21(19)25-18(26)11-16-20(27)24-15-7-5-4-6-14(15)23-16/h4-7,12,16,23H,3,8-11H2,1-2H3,(H,24,27)(H,25,26)/t12-,16-/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1180046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).