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

C21H33N3O4S — CID 8692599

IUPACethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)CC(=O)N(CC)CC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H33N3O4S/c1-6-24(7-2)18(26)13-23(5)12-17(25)22-20-19(21(27)28-8-3)15-10-9-14(4)11-16(15)29-20/h14H,6-13H2,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyFATAQYOXBIIOEZ-AWEZNQCLSA-N
MW423.58 g/mol
LogP2.79
Rot. Bonds9

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

ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8692599) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8692599
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Nameethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)CC(=O)N(CC)CC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H33N3O4S/c1-6-24(7-2)18(26)13-23(5)12-17(25)22-20-19(21(27)28-8-3)15-10-9-14(4)11-16(15)29-20/h14H,6-13H2,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyFATAQYOXBIIOEZ-AWEZNQCLSA-N
XLogP2.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692637
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[[2-(dipropylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1047290
ethyl 2-[[2-[butyl(ethyl)amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792070
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-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84570112
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 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194111
ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194220
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8692599) is ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)CC(=O)N(CC)CC)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FATAQYOXBIIOEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-6-24(7-2)18(26)13-23(5)12-17(25)22-20-19(21(27)28-8-3)15-10-9-14(4)11-16(15)29-20/h14H,6-13H2,1-5H3,(H,22,25)/t14-/m0/s1.
What are the key properties of ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8692599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).