methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H18BrNO4S — CID 1282935

IUPACmethyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2Br)sc(C)c1C
InChIInChI=1S/C17H18BrNO4S/c1-9-11(3)24-16(14(9)17(21)22-4)19-15(20)10(2)23-13-8-6-5-7-12(13)18/h5-8,10H,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyKMEQZUGSKWDNMN-JTQLQIEISA-N
MW412.31 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1282935) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1282935
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namemethyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2Br)sc(C)c1C
InChIInChI=1S/C17H18BrNO4S/c1-9-11(3)24-16(14(9)17(21)22-4)19-15(20)10(2)23-13-8-6-5-7-12(13)18/h5-8,10H,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyKMEQZUGSKWDNMN-JTQLQIEISA-N
XLogP4.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
4,5-dimethyl-2-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]thiophene-3-carboxamide
CID 7378277
2-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 7425464
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
methyl 2-[(2-bromo-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 43167906
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
2-(2-bromophenoxy)-N-(4-methylphenyl)propanamide
CID 112777983
dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 93488284
(2R)-2-(2-bromophenoxy)-N-(2-fluorophenyl)propanamide
CID 7707082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1282935) is methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2Br)sc(C)c1C.
What is the InChIKey of methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KMEQZUGSKWDNMN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-9-11(3)24-16(14(9)17(21)22-4)19-15(20)10(2)23-13-8-6-5-7-12(13)18/h5-8,10H,1-4H3,(H,19,20)/t10-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 412.31 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1282935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).