methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate

C22H23N3O6S2 — CID 55440674

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1csc(NC(=O)c2cccs2)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O6S2/c1-29-16-7-6-13(9-17(16)30-2)15(11-20(27)31-3)24-19(26)10-14-12-33-22(23-14)25-21(28)18-5-4-8-32-18/h4-9,12,15H,10-11H2,1-3H3,(H,24,26)(H,23,25,28)
InChIKeyBYDYUESAZDOBNY-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.44
Rot. Bonds10

About methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate (PubChem CID 55440674) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate
PubChem CID55440674
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1csc(NC(=O)c2cccs2)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O6S2/c1-29-16-7-6-13(9-17(16)30-2)15(11-20(27)31-3)24-19(26)10-14-12-33-22(23-14)25-21(28)18-5-4-8-32-18/h4-9,12,15H,10-11H2,1-3H3,(H,24,26)(H,23,25,28)
InChIKeyBYDYUESAZDOBNY-UHFFFAOYSA-N
XLogP3.44
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 41229313
N-[4-[2-[1-(3-methoxyphenyl)propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 86941785
N-[4-[2-[[(2S)-1-aminopropan-2-yl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;dihydrochloride
CID 120507248
N-[4-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 29369939
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 17414617
N-[4-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42885056
N-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 16820241
N-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 51275054
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
N-[4-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 51295992
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568007
N-[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 41229017

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate (CID 55440674) is methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cc1csc(NC(=O)c2cccs2)n1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The InChIKey is BYDYUESAZDOBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-29-16-7-6-13(9-17(16)30-2)15(11-20(27)31-3)24-19(26)10-14-12-33-22(23-14)25-21(28)18-5-4-8-32-18/h4-9,12,15H,10-11H2,1-3H3,(H,24,26)(H,23,25,28).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate has a molecular weight of 489.58 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 55440674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).