methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO5S — CID 55686318

IUPACmethyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OCc2cccc(OC)c2)sc2c1CCCC2
InChIInChI=1S/C21H25NO5S/c1-13(27-12-14-7-6-8-15(11-14)25-2)19(23)22-20-18(21(24)26-3)16-9-4-5-10-17(16)28-20/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,23)
InChIKeyCWGWVCKIYMZPNQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.97
Rot. Bonds7

About methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55686318) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55686318
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namemethyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OCc2cccc(OC)c2)sc2c1CCCC2
InChIInChI=1S/C21H25NO5S/c1-13(27-12-14-7-6-8-15(11-14)25-2)19(23)22-20-18(21(24)26-3)16-9-4-5-10-17(16)28-20/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,23)
InChIKeyCWGWVCKIYMZPNQ-UHFFFAOYSA-N
XLogP3.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940201
methyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958470
methyl 5-[[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]amino]thiophene-2-carboxylate
CID 38934348
methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 93488284
methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23999890
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
propan-2-yl 2-[[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195020
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55686318) is methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)OCc2cccc(OC)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CWGWVCKIYMZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-13(27-12-14-7-6-8-15(11-14)25-2)19(23)22-20-18(21(24)26-3)16-9-4-5-10-17(16)28-20/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55686318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).