methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H28N2O5S — CID 8551046

IUPACmethyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)Cc2cc(OC)c(OC)cc2C)sc(C)c1C
InChIInChI=1S/C21H28N2O5S/c1-12-8-16(26-5)17(27-6)9-15(12)10-23(4)11-18(24)22-20-19(21(25)28-7)13(2)14(3)29-20/h8-9H,10-11H2,1-7H3,(H,22,24)
InChIKeyJROZPDBBUXHSJP-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.55
Rot. Bonds8

About methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 8551046) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID8551046
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Namemethyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)Cc2cc(OC)c(OC)cc2C)sc(C)c1C
InChIInChI=1S/C21H28N2O5S/c1-12-8-16(26-5)17(27-6)9-15(12)10-23(4)11-18(24)22-20-19(21(25)28-7)13(2)14(3)29-20/h8-9H,10-11H2,1-7H3,(H,22,24)
InChIKeyJROZPDBBUXHSJP-UHFFFAOYSA-N
XLogP3.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9058032
ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8014461
methyl 2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9251420
methyl 4-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8550669
N-(5-chloro-2-methoxyphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 8550831
methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2658664
N-(2,3-dichlorophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 8550699
dimethyl 5-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22196393
2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 8550310
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
N-(cyclopentylcarbamoyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 8551255
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 8551046) is methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)Cc2cc(OC)c(OC)cc2C)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JROZPDBBUXHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-12-8-16(26-5)17(27-6)9-15(12)10-23(4)11-18(24)22-20-19(21(25)28-7)13(2)14(3)29-20/h8-9H,10-11H2,1-7H3,(H,22,24).
What are the key properties of methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8551046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).