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

C17H17Cl2NO4S — CID 7289997

IUPACmethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc(C)c1C
InChIInChI=1S/C17H17Cl2NO4S/c1-8-10(3)25-16(14(8)17(22)23-4)20-15(21)9(2)24-13-6-5-11(18)7-12(13)19/h5-7,9H,1-4H3,(H,20,21)/t9-/m0/s1
InChIKeyQXMSRGXXOOWLSK-VIFPVBQESA-N
MW402.30 g/mol
LogP4.86
Rot. Bonds5

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

methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7289997) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7289997
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Namemethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc(C)c1C
InChIInChI=1S/C17H17Cl2NO4S/c1-8-10(3)25-16(14(8)17(22)23-4)20-15(21)9(2)24-13-6-5-11(18)7-12(13)19/h5-7,9H,1-4H3,(H,20,21)/t9-/m0/s1
InChIKeyQXMSRGXXOOWLSK-VIFPVBQESA-N
XLogP4.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339
methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282935
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620
2-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 7425464
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 100647396
2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 119033150
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
(2R)-2-(2,4-dichlorophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 2110698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7289997) is methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc(C)c1C.
What is the InChIKey of methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QXMSRGXXOOWLSK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-8-10(3)25-16(14(8)17(22)23-4)20-15(21)9(2)24-13-6-5-11(18)7-12(13)19/h5-7,9H,1-4H3,(H,20,21)/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 402.30 g/mol, XLogP of 4.86, 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-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7289997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).