diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H25NO7S — CID 1184315

IUPACdiethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(OC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H25NO7S/c1-6-27-20(24)16-12(3)17(21(25)28-7-2)30-19(16)22-18(23)13(4)29-15-10-8-14(26-5)9-11-15/h8-11,13H,6-7H2,1-5H3,(H,22,23)/t13-/m1/s1
InChIKeyLQTBAEQQGUJPTD-CYBMUJFWSA-N
MW435.50 g/mol
LogP3.82
Rot. Bonds9

About diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1184315) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1184315
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Namediethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(OC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H25NO7S/c1-6-27-20(24)16-12(3)17(21(25)28-7-2)30-19(16)22-18(23)13(4)29-15-10-8-14(26-5)9-11-15/h8-11,13H,6-7H2,1-5H3,(H,22,23)/t13-/m1/s1
InChIKeyLQTBAEQQGUJPTD-CYBMUJFWSA-N
XLogP3.82
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
ethyl 2-[2-(4-methoxyphenoxy)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17034262
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 5-carbamoyl-2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1294689
ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate
CID 112794458
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1184315) is diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(OC)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LQTBAEQQGUJPTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-6-27-20(24)16-12(3)17(21(25)28-7-2)30-19(16)22-18(23)13(4)29-15-10-8-14(26-5)9-11-15/h8-11,13H,6-7H2,1-5H3,(H,22,23)/t13-/m1/s1.
What are the key properties of diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 435.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1184315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).