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

C22H25NO7S — CID 16545430

IUPACmethyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1ccc(OC)cc1OCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIInChI=1S/C22H25NO7S/c1-12-5-7-15-17(9-12)31-20(19(15)22(26)29-4)23-18(24)11-30-16-10-13(27-2)6-8-14(16)21(25)28-3/h6,8,10,12H,5,7,9,11H2,1-4H3,(H,23,24)
InChIKeyFDFHPYUQIRDSKP-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.47
Rot. Bonds7

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

methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16545430) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16545430
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Namemethyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1ccc(OC)cc1OCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIInChI=1S/C22H25NO7S/c1-12-5-7-15-17(9-12)31-20(19(15)22(26)29-4)23-18(24)11-30-16-10-13(27-2)6-8-14(16)21(25)28-3/h6,8,10,12H,5,7,9,11H2,1-4H3,(H,23,24)
InChIKeyFDFHPYUQIRDSKP-UHFFFAOYSA-N
XLogP3.47
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7919180
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-(4-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7642487
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
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-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
methyl (6R)-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7916069
methyl (6R)-2-[[2-(3-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051272
methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7698358
methyl (6S)-6-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16545430) is methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1ccc(OC)cc1OCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2.
What is the InChIKey of methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FDFHPYUQIRDSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-12-5-7-15-17(9-12)31-20(19(15)22(26)29-4)23-18(24)11-30-16-10-13(27-2)6-8-14(16)21(25)28-3/h6,8,10,12H,5,7,9,11H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-methoxy-2-methoxycarbonylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16545430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).