methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate

C21H27NO5S — CID 55514711

IUPACmethyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OCCC(C)C)c(OC)c1)c1cccs1
InChIInChI=1S/C21H27NO5S/c1-14(2)9-10-27-17-8-7-15(12-18(17)25-3)21(24)22-16(13-20(23)26-4)19-6-5-11-28-19/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,22,24)
InChIKeyWAWAQEKPRMTEGD-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.22
Rot. Bonds10

About methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 55514711) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID55514711
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OCCC(C)C)c(OC)c1)c1cccs1
InChIInChI=1S/C21H27NO5S/c1-14(2)9-10-27-17-8-7-15(12-18(17)25-3)21(24)22-16(13-20(23)26-4)19-6-5-11-28-19/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,22,24)
InChIKeyWAWAQEKPRMTEGD-UHFFFAOYSA-N
XLogP4.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120505097
3-(difluoromethoxy)-4-methoxy-N-(3-methyl-1-thiophen-2-ylbutyl)benzamide
CID 55921720
3-methoxy-4-(3-methylbutoxy)-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 24553723
methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46514863
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-methylthiophene-2-carbohydrazide
CID 30882214
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 55901041
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
methyl 3-[[4-(ethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534149
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methoxy-4-propoxybenzamide
CID 4876343
methyl 3-[[4-(ethoxycarbonylamino)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46514765

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate (CID 55514711) is methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1ccc(OCCC(C)C)c(OC)c1)c1cccs1.
What is the InChIKey of methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is WAWAQEKPRMTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-14(2)9-10-27-17-8-7-15(12-18(17)25-3)21(24)22-16(13-20(23)26-4)19-6-5-11-28-19/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 405.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55514711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).