methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO4S — CID 93488284

IUPACmethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(C)c2C)sc2c1CCCC2
InChIInChI=1S/C21H25NO4S/c1-12-8-7-10-16(13(12)2)26-14(3)19(23)22-20-18(21(24)25-4)15-9-5-6-11-17(15)27-20/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyMTTOTKDBGZHJOF-CQSZACIVSA-N
MW387.50 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 93488284) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID93488284
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(C)c2C)sc2c1CCCC2
InChIInChI=1S/C21H25NO4S/c1-12-8-7-10-16(13(12)2)26-14(3)19(23)22-20-18(21(24)25-4)15-9-5-6-11-17(15)27-20/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyMTTOTKDBGZHJOF-CQSZACIVSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551
methyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958470
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471
methyl 2-[2-(2-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931887
methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23999890
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55686318
N-ethyl-2-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297708
methyl 2-[2-(4-oxo-2-phenylchromen-3-yl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46303022
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 93488284) is methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(C)c2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MTTOTKDBGZHJOF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-12-8-7-10-16(13(12)2)26-14(3)19(23)22-20-18(21(24)25-4)15-9-5-6-11-17(15)27-20/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,22,23)/t14-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 93488284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).