ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate

C29H26BrNO4S — CID 4244576

IUPACethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)c2ccccc2)sc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H26BrNO4S/c1-3-34-29(33)25-17-26(19(2)21-7-5-4-6-8-21)36-28(25)31-27(32)22-11-9-20(10-12-22)18-35-24-15-13-23(30)14-16-24/h4-17,19H,3,18H2,1-2H3,(H,31,32)
InChIKeyNGDBBODRWZMYRN-UHFFFAOYSA-N
MW564.50 g/mol
LogP7.67
Rot. Bonds9

About ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate

ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate (PubChem CID 4244576) has the molecular formula C29H26BrNO4S and a molecular weight of 564.50 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate
PubChem CID4244576
Molecular FormulaC29H26BrNO4S
Molecular Weight564.50 g/mol
Exact Mass563.08
IUPAC Nameethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)c2ccccc2)sc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H26BrNO4S/c1-3-34-29(33)25-17-26(19(2)21-7-5-4-6-8-21)36-28(25)31-27(32)22-11-9-20(10-12-22)18-35-24-15-13-23(30)14-16-24/h4-17,19H,3,18H2,1-2H3,(H,31,32)
InChIKeyNGDBBODRWZMYRN-UHFFFAOYSA-N
XLogP7.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-methylthiophene-3-carbonyl)amino]-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 7027911
ethyl 5-[(1S)-1-phenylethyl]-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 92769085
ethyl 2-[(2-ethoxybenzoyl)amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92771089
methyl 2-[(4-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 5043327
ethyl 2-[(2-fluorobenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086650
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760384
ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92759883
ethyl 2-(butanoylamino)-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086648
ethyl 2-(2-ethylbutanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92760721
ethyl 2-[(2-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46094953
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 2-[[(2R)-2-phenylbutanoyl]amino]-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92770064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate (CID 4244576) is ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate is CCOC(=O)c1cc(C(C)c2ccccc2)sc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate?
The InChIKey is NGDBBODRWZMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO4S/c1-3-34-29(33)25-17-26(19(2)21-7-5-4-6-8-21)36-28(25)31-27(32)22-11-9-20(10-12-22)18-35-24-15-13-23(30)14-16-24/h4-17,19H,3,18H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate?
ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate has a molecular weight of 564.50 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-bromophenoxy)methyl]benzoyl]amino]-5-(1-phenylethyl)thiophene-3-carboxylate is sourced from PubChem (CID 4244576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).