methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate

C14H11ClINO4S — CID 39103430

IUPACmethyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(I)cc2OC)s1
InChIInChI=1S/C14H11ClINO4S/c1-20-10-6-9(16)8(15)5-7(10)13(18)17-12-4-3-11(22-12)14(19)21-2/h3-6H,1-2H3,(H,17,18)
InChIKeyDHQAZGAPOZUYJP-UHFFFAOYSA-N
MW451.67 g/mol
LogP4.05
Rot. Bonds4

About methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate

methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate (PubChem CID 39103430) has the molecular formula C14H11ClINO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate
PubChem CID39103430
Molecular FormulaC14H11ClINO4S
Molecular Weight451.67 g/mol
Exact Mass450.91
IUPAC Namemethyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(I)cc2OC)s1
InChIInChI=1S/C14H11ClINO4S/c1-20-10-6-9(16)8(15)5-7(10)13(18)17-12-4-3-11(22-12)14(19)21-2/h3-6H,1-2H3,(H,17,18)
InChIKeyDHQAZGAPOZUYJP-UHFFFAOYSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-iodo-2-methoxy-N-(3-methoxyphenyl)benzamide
CID 52577352
5-chloro-4-iodo-2-methoxy-N-(1H-pyrazol-5-yl)benzamide
CID 61394014
5-chloro-4-iodo-2-methoxy-N-(2-methyl-4-pyridinyl)benzamide
CID 112820278
5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
5-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-iodo-2-methoxybenzamide
CID 106181558
5-chloro-N-(2-fluoro-5-nitrophenyl)-4-iodo-2-methoxybenzamide
CID 52696142
5-chloro-4-[(5-chlorothiophene-2-carbonyl)amino]-2-methoxybenzoic acid
CID 43406221
5-chloro-4-iodo-2-methoxy-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzamide
CID 55881478
5-chloro-4-iodo-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119432128
5-chloro-N-[2-(ethylamino)ethyl]-4-iodo-2-methoxybenzamide
CID 119507340
5-chloro-4-iodo-2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55608636
5-chloro-4-iodo-2-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55607362

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate (CID 39103430) is methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)c2cc(Cl)c(I)cc2OC)s1.
What is the InChIKey of methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is DHQAZGAPOZUYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClINO4S/c1-20-10-6-9(16)8(15)5-7(10)13(18)17-12-4-3-11(22-12)14(19)21-2/h3-6H,1-2H3,(H,17,18).
What are the key properties of methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate?
methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 451.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 39103430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).