ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C14H14BrNO3S2 — CID 17020686

IUPACethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Br)cs2)sc(C)c1C
InChIInChI=1S/C14H14BrNO3S2/c1-4-19-14(18)11-7(2)8(3)21-13(11)16-12(17)10-5-9(15)6-20-10/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyKKDYPDGVBQRTKE-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.62
Rot. Bonds4

About ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 17020686) has the molecular formula C14H14BrNO3S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID17020686
Molecular FormulaC14H14BrNO3S2
Molecular Weight388.31 g/mol
Exact Mass386.96
IUPAC Nameethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Br)cs2)sc(C)c1C
InChIInChI=1S/C14H14BrNO3S2/c1-4-19-14(18)11-7(2)8(3)21-13(11)16-12(17)10-5-9(15)6-20-10/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyKKDYPDGVBQRTKE-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-iodothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 79691498
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1304537
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 17020686) is ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(Br)cs2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KKDYPDGVBQRTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S2/c1-4-19-14(18)11-7(2)8(3)21-13(11)16-12(17)10-5-9(15)6-20-10/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 388.31 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 17020686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).