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

C21H24N2O5S — CID 7698358

IUPACmethyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(NC(C)=O)c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-12-7-8-16-17(9-12)29-20(19(16)21(26)27-3)23-18(25)11-28-15-6-4-5-14(10-15)22-13(2)24/h4-6,10,12H,7-9,11H2,1-3H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyIBRLGRNIXNBXMM-LBPRGKRZSA-N
MW416.50 g/mol
LogP3.64
Rot. Bonds6

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

methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7698358) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7698358
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(NC(C)=O)c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-12-7-8-16-17(9-12)29-20(19(16)21(26)27-3)23-18(25)11-28-15-6-4-5-14(10-15)22-13(2)24/h4-6,10,12H,7-9,11H2,1-3H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyIBRLGRNIXNBXMM-LBPRGKRZSA-N
XLogP3.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (6R)-2-[[2-(4-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7642487
methyl 6-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5066015
methyl (6R)-2-[[2-(3-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051272
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
(6S)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800025
(6R)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800024
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
methyl (6S)-6-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183629
methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850
methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16545430

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7698358) is methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2cccc(NC(C)=O)c2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IBRLGRNIXNBXMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12-7-8-16-17(9-12)29-20(19(16)21(26)27-3)23-18(25)11-28-15-6-4-5-14(10-15)22-13(2)24/h4-6,10,12H,7-9,11H2,1-3H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7698358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).