ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate

C14H12INO3S — CID 78949117

IUPACethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2csc(I)c2)c1
InChIInChI=1S/C14H12INO3S/c1-2-19-14(18)9-4-3-5-11(6-9)16-13(17)10-7-12(15)20-8-10/h3-8H,2H2,1H3,(H,16,17)
InChIKeyPAINQWDTOFNUFZ-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.78
Rot. Bonds4

About ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate

ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate (PubChem CID 78949117) has the molecular formula C14H12INO3S and a molecular weight of 401.23 g/mol. Its IUPAC name is ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
PubChem CID78949117
Molecular FormulaC14H12INO3S
Molecular Weight401.23 g/mol
Exact Mass400.96
IUPAC Nameethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2csc(I)c2)c1
InChIInChI=1S/C14H12INO3S/c1-2-19-14(18)9-4-3-5-11(6-9)16-13(17)10-7-12(15)20-8-10/h3-8H,2H2,1H3,(H,16,17)
InChIKeyPAINQWDTOFNUFZ-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-(furan-3-carbonylamino)benzoate
CID 34142354
N-(4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78949254
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656
ethyl 3-[(4-amino-5-methylthiophene-2-carbonyl)amino]benzoate
CID 61117526
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate (CID 78949117) is ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2csc(I)c2)c1.
What is the InChIKey of ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate?
The InChIKey is PAINQWDTOFNUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO3S/c1-2-19-14(18)9-4-3-5-11(6-9)16-13(17)10-7-12(15)20-8-10/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate?
ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate has a molecular weight of 401.23 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 78949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).