5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

C20H22ClN3O3S — CID 1221070

IUPAC5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C20H22ClN3O3S/c1-5-24(6-2)20(26)17-12(3)16(11-22)19(28-17)23-18(25)13(4)27-15-9-7-8-14(21)10-15/h7-10,13H,5-6H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyUFMGAPVKGZJGOB-ZDUSSCGKSA-N
MW419.93 g/mol
LogP4.47
Rot. Bonds7

About 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide (PubChem CID 1221070) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
PubChem CID1221070
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C20H22ClN3O3S/c1-5-24(6-2)20(26)17-12(3)16(11-22)19(28-17)23-18(25)13(4)27-15-9-7-8-14(21)10-15/h7-10,13H,5-6H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyUFMGAPVKGZJGOB-ZDUSSCGKSA-N
XLogP4.47
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide with MolForge

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Related Compounds

4-cyano-N,N-diethyl-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1040259
5-[(5-chlorothiophene-2-carbonyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 5107734
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide
CID 4675086
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1370889
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
CID 898480
N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-2-methylfuran-3-carboxamide
CID 3559996
2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 2943952
(2S)-2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 894651
N-(3-acetamido-2-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 134019227

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide (CID 1221070) is 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C#N)c1C.
What is the InChIKey of 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
The InChIKey is UFMGAPVKGZJGOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-5-24(6-2)20(26)17-12(3)16(11-22)19(28-17)23-18(25)13(4)27-15-9-7-8-14(21)10-15/h7-10,13H,5-6H2,1-4H3,(H,23,25)/t13-/m0/s1.
What are the key properties of 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide has a molecular weight of 419.93 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 1221070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).