methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H23NO6S — CID 8709416

IUPACmethyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2
InChIInChI=1S/C17H23NO6S/c1-4-23-9-14(20)24-8-13(19)18-16-15(17(21)22-3)11-6-5-10(2)7-12(11)25-16/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyZUAHDBVRZCCXJA-JTQLQIEISA-N
MW369.44 g/mol
LogP2.18
Rot. Bonds7

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

methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8709416) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8709416
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2
InChIInChI=1S/C17H23NO6S/c1-4-23-9-14(20)24-8-13(19)18-16-15(17(21)22-3)11-6-5-10(2)7-12(11)25-16/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyZUAHDBVRZCCXJA-JTQLQIEISA-N
XLogP2.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40818948
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
methyl (6S)-6-methyl-2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7968673
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
methyl (6R)-2-[[2-(4-cyanobenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8018442
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17378848
ethyl (6R)-2-[[2-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98412815
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
methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692637
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8709416) is methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZUAHDBVRZCCXJA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H23NO6S/c1-4-23-9-14(20)24-8-13(19)18-16-15(17(21)22-3)11-6-5-10(2)7-12(11)25-16/h10H,4-9H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8709416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).