ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate

C29H26N2O4S — CID 138491051

IUPACethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccsc3)cc2)c1
InChIInChI=1S/C29H26N2O4S/c1-2-35-27(32)15-10-20-6-5-7-24(18-20)30-29(34)25-8-3-4-9-26(25)31-28(33)22-13-11-21(12-14-22)23-16-17-36-19-23/h3-9,11-14,16-19H,2,10,15H2,1H3,(H,30,34)(H,31,33)
InChIKeyOYKUSIKVEMNBQE-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.42
Rot. Bonds9

About ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate

ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate (PubChem CID 138491051) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate
PubChem CID138491051
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Nameethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccsc3)cc2)c1
InChIInChI=1S/C29H26N2O4S/c1-2-35-27(32)15-10-20-6-5-7-24(18-20)30-29(34)25-8-3-4-9-26(25)31-28(33)22-13-11-21(12-14-22)23-16-17-36-19-23/h3-9,11-14,16-19H,2,10,15H2,1H3,(H,30,34)(H,31,33)
InChIKeyOYKUSIKVEMNBQE-UHFFFAOYSA-N
XLogP6.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[[2-[(4-thiophen-2-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate
CID 138491018
ethyl 3-[3-[[5-methyl-2-(naphthalene-2-carbonylamino)benzoyl]amino]phenyl]propanoate
CID 138491883
N-[3-(2-phenylethyl)phenyl]-4-[4-[[3-(2-phenylethyl)phenyl]carbamoyl]phenyl]benzamide
CID 155202146
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
CID 51121587
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
N-(3,4-dimethylphenyl)-2-[(4-phenylbenzoyl)amino]benzamide
CID 4944335
2-[(4-methylbenzoyl)amino]-N-phenylbenzamide
CID 913419
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
N-[3-[(3-ethylphenyl)carbamoylamino]-4-thiophen-3-ylphenyl]benzamide
CID 141480922
2-anilino-N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]benzamide
CID 54784880
N-[3-(3-hydroxypropyl)phenyl]thiophene-3-carboxamide
CID 113372023
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate (CID 138491051) is ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate is CCOC(=O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccsc3)cc2)c1.
What is the InChIKey of ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate?
The InChIKey is OYKUSIKVEMNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-2-35-27(32)15-10-20-6-5-7-24(18-20)30-29(34)25-8-3-4-9-26(25)31-28(33)22-13-11-21(12-14-22)23-16-17-36-19-23/h3-9,11-14,16-19H,2,10,15H2,1H3,(H,30,34)(H,31,33).
What are the key properties of ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate?
ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate has a molecular weight of 498.60 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[2-[(4-thiophen-3-ylbenzoyl)amino]benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 138491051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).