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

C21H25NO5S — CID 7919180

IUPACmethyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(C)cc2OC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H25NO5S/c1-12-6-8-15(16(9-12)25-3)27-11-18(23)22-20-19(21(24)26-4)14-7-5-13(2)10-17(14)28-20/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,22,23)/t13-/m0/s1
InChIKeyVSFVULOEANDAQY-ZDUSSCGKSA-N
MW403.50 g/mol
LogP3.99
Rot. Bonds6

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

methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7919180) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7919180
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namemethyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(C)cc2OC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H25NO5S/c1-12-6-8-15(16(9-12)25-3)27-11-18(23)22-20-19(21(24)26-4)14-7-5-13(2)10-17(14)28-20/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,22,23)/t13-/m0/s1
InChIKeyVSFVULOEANDAQY-ZDUSSCGKSA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
methyl (6S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987736
methyl (6R)-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7916069
methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16545430
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4135225
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7919180) is methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(C)cc2OC)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VSFVULOEANDAQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-12-6-8-15(16(9-12)25-3)27-11-18(23)22-20-19(21(24)26-4)14-7-5-13(2)10-17(14)28-20/h6,8-9,13H,5,7,10-11H2,1-4H3,(H,22,23)/t13-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7919180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).