ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H19BrClNO5S — CID 19463739

IUPACethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3Cl)o2)sc(C)c1C
InChIInChI=1S/C21H19BrClNO5S/c1-4-27-21(26)18-11(2)12(3)30-20(18)24-19(25)17-8-6-14(29-17)10-28-16-7-5-13(22)9-15(16)23/h5-9H,4,10H2,1-3H3,(H,24,25)
InChIKeyCCWCECOWZOHKER-UHFFFAOYSA-N
MW512.81 g/mol
LogP6.38
Rot. Bonds7

About ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19463739) has the molecular formula C21H19BrClNO5S and a molecular weight of 512.81 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19463739
Molecular FormulaC21H19BrClNO5S
Molecular Weight512.81 g/mol
Exact Mass510.99
IUPAC Nameethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3Cl)o2)sc(C)c1C
InChIInChI=1S/C21H19BrClNO5S/c1-4-27-21(26)18-11(2)12(3)30-20(18)24-19(25)17-8-6-14(29-17)10-28-16-7-5-13(22)9-15(16)23/h5-9H,4,10H2,1-3H3,(H,24,25)
InChIKeyCCWCECOWZOHKER-UHFFFAOYSA-N
XLogP6.38
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.81
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19417005
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452922
ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19461264
ethyl 5-acetyl-4-methyl-2-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19415489
5-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463856
ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459477
2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19461823
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19415497
5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
CID 19463738
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
ethyl 5-carbamoyl-2-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459267
propyl 2-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19457063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19463739) is ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3Cl)o2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CCWCECOWZOHKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO5S/c1-4-27-21(26)18-11(2)12(3)30-20(18)24-19(25)17-8-6-14(29-17)10-28-16-7-5-13(22)9-15(16)23/h5-9H,4,10H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 512.81 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19463739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).