5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid

C14H8INO3S2 — CID 80723029

IUPAC5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1cc2sccc2s1
InChIInChI=1S/C14H8INO3S2/c15-7-1-2-9(8(5-7)14(18)19)16-13(17)12-6-11-10(21-12)3-4-20-11/h1-6H,(H,16,17)(H,18,19)
InChIKeyBRIXDKCOWKFVKJ-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.52
Rot. Bonds3

About 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid

5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid (PubChem CID 80723029) has the molecular formula C14H8INO3S2 and a molecular weight of 429.26 g/mol. Its IUPAC name is 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
PubChem CID80723029
Molecular FormulaC14H8INO3S2
Molecular Weight429.26 g/mol
Exact Mass428.90
IUPAC Name5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1cc2sccc2s1
InChIInChI=1S/C14H8INO3S2/c15-7-1-2-9(8(5-7)14(18)19)16-13(17)12-6-11-10(21-12)3-4-20-11/h1-6H,(H,16,17)(H,18,19)
InChIKeyBRIXDKCOWKFVKJ-UHFFFAOYSA-N
XLogP4.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722230
5-amino-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722215
5-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722706
2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 63405667
2-methyl-5-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80723700
2-methyl-4-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 80722535
2-[(5-bromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 45345767
3-fluoro-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid
CID 81498674
thieno[3,2-b]thiophene-5-carbohydrazide
CID 2739789
3-(thieno[3,2-b]thiophene-5-carbonylamino)pyrazine-2-carboxylic acid
CID 80733671
N-(3,5-dichloro-2-hydroxyphenyl)thieno[3,2-b]thiophene-5-carboxamide
CID 107675579
N-(4-amino-3-methylphenyl)thieno[3,2-b]thiophene-5-carboxamide
CID 80729190

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid (CID 80723029) is 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1cc2sccc2s1.
What is the InChIKey of 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
The InChIKey is BRIXDKCOWKFVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO3S2/c15-7-1-2-9(8(5-7)14(18)19)16-13(17)12-6-11-10(21-12)3-4-20-11/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid?
5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid has a molecular weight of 429.26 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(thieno[3,2-b]thiophene-5-carbonylamino)benzoic acid is sourced from PubChem (CID 80723029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).