ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H28N2O3S — CID 7636617

IUPACethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccc(C)cc2C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H28N2O3S/c1-5-27-22(26)20-16-8-6-14(3)11-18(16)28-21(20)24-19(25)12-23-17-9-7-13(2)10-15(17)4/h7,9-10,14,23H,5-6,8,11-12H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyFSPWWJCHSKDFPB-AWEZNQCLSA-N
MW400.54 g/mol
LogP4.72
Rot. Bonds6

About ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7636617) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7636617
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccc(C)cc2C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H28N2O3S/c1-5-27-22(26)20-16-8-6-14(3)11-18(16)28-21(20)24-19(25)12-23-17-9-7-13(2)10-15(17)4/h7,9-10,14,23H,5-6,8,11-12H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyFSPWWJCHSKDFPB-AWEZNQCLSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636636
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-(4-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792213
ethyl 2-[[2-(4-ethoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636037
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
ethyl (6S)-2-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636648
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 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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7636617) is ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccc(C)cc2C)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FSPWWJCHSKDFPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-27-22(26)20-16-8-6-14(3)11-18(16)28-21(20)24-19(25)12-23-17-9-7-13(2)10-15(17)4/h7,9-10,14,23H,5-6,8,11-12H2,1-4H3,(H,24,25)/t14-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7636617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).