methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate

C13H9FINO3S — CID 78948985

IUPACmethyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)c1csc(I)c1
InChIInChI=1S/C13H9FINO3S/c1-19-13(18)9-5-8(14)2-3-10(9)16-12(17)7-4-11(15)20-6-7/h2-6H,1H3,(H,16,17)
InChIKeyQHTJFTWHRSLROF-UHFFFAOYSA-N
MW405.19 g/mol
LogP3.53
Rot. Bonds3

About methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate

methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate (PubChem CID 78948985) has the molecular formula C13H9FINO3S and a molecular weight of 405.19 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate
PubChem CID78948985
Molecular FormulaC13H9FINO3S
Molecular Weight405.19 g/mol
Exact Mass404.93
IUPAC Namemethyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)c1csc(I)c1
InChIInChI=1S/C13H9FINO3S/c1-19-13(18)9-5-8(14)2-3-10(9)16-12(17)7-4-11(15)20-6-7/h2-6H,1H3,(H,16,17)
InChIKeyQHTJFTWHRSLROF-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 53.53
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

N-(2-cyano-4-fluorophenyl)-5-iodothiophene-3-carboxamide
CID 79954178
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate
CID 43623715
5-iodo-N-(4-methoxy-2-methylphenyl)thiophene-3-carboxamide
CID 78948835
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-chlorobenzoate
CID 47249749
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
N-(2-fluoro-5-methylphenyl)-5-iodothiophene-3-carboxamide
CID 78948686
N-(4-bromo-2-fluorophenyl)-5-iodothiophene-3-carboxamide
CID 78949454
5-iodo-N-(3-methoxy-2,4-dimethylphenyl)thiophene-3-carboxamide
CID 78949082
methyl 5-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzoate
CID 134104777
5-iodo-N-(2,4,6-trifluorophenyl)thiophene-3-carboxamide
CID 79046719

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate (CID 78948985) is methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate is COC(=O)c1cc(F)ccc1NC(=O)c1csc(I)c1.
What is the InChIKey of methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate?
The InChIKey is QHTJFTWHRSLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FINO3S/c1-19-13(18)9-5-8(14)2-3-10(9)16-12(17)7-4-11(15)20-6-7/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate?
methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate has a molecular weight of 405.19 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(5-iodothiophene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 78948985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).