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

C18H20BrNO4S — CID 1191013

IUPACethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc(C)c1C
InChIInChI=1S/C18H20BrNO4S/c1-5-23-18(22)15-10(2)12(4)25-17(15)20-16(21)11(3)24-14-8-6-7-13(19)9-14/h6-9,11H,5H2,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyYVLMJIKLDWTXBK-NSHDSACASA-N
MW426.33 g/mol
LogP4.71
Rot. Bonds6

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

ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1191013) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1191013
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Nameethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc(C)c1C
InChIInChI=1S/C18H20BrNO4S/c1-5-23-18(22)15-10(2)12(4)25-17(15)20-16(21)11(3)24-14-8-6-7-13(19)9-14/h6-9,11H,5H2,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyYVLMJIKLDWTXBK-NSHDSACASA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 7905625
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
methyl 2-[[(2S)-2-(2-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282935
(2R)-2-(3-bromophenoxy)-N-(2,6-diethylphenyl)propanamide
CID 1177372
ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 4518471
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43403954
ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1106424
2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1370889
ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17020686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1191013) is ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Br)c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YVLMJIKLDWTXBK-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-5-23-18(22)15-10(2)12(4)25-17(15)20-16(21)11(3)24-14-8-6-7-13(19)9-14/h6-9,11H,5H2,1-4H3,(H,20,21)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 426.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1191013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).