4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid

C13H10INO3S — CID 79685348

IUPAC4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1csc(I)c1
InChIInChI=1S/C13H10INO3S/c1-7-4-8(13(17)18)2-3-10(7)15-12(16)9-5-11(14)19-6-9/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyMRPJTOHNUUCHTP-UHFFFAOYSA-N
MW387.20 g/mol
LogP3.61
Rot. Bonds3

About 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid

4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid (PubChem CID 79685348) has the molecular formula C13H10INO3S and a molecular weight of 387.20 g/mol. Its IUPAC name is 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid
PubChem CID79685348
Molecular FormulaC13H10INO3S
Molecular Weight387.20 g/mol
Exact Mass386.94
IUPAC Name4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1csc(I)c1
InChIInChI=1S/C13H10INO3S/c1-7-4-8(13(17)18)2-3-10(7)15-12(16)9-5-11(14)19-6-9/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyMRPJTOHNUUCHTP-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-2-methylphenyl]-5-iodothiophene-3-carboxamide
CID 78948667
5-iodo-N-(4-methoxy-2-methylphenyl)thiophene-3-carboxamide
CID 78948835
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
N-(3-hydroxy-2,4-dimethylphenyl)-5-iodothiophene-3-carboxamide
CID 79692773
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
5-iodo-N-(3-methoxy-2,4-dimethylphenyl)thiophene-3-carboxamide
CID 78949082
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836
3-methyl-4-(pyridazine-4-carbonylamino)benzoic acid
CID 113352863
N-(2-fluoro-5-methylphenyl)-5-iodothiophene-3-carboxamide
CID 78948686
3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]benzoic acid
CID 106703618
N-(2-amino-5-methylphenyl)-5-iodothiophene-3-carboxamide
CID 112557451

Frequently Asked Questions

What is the IUPAC name of 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid (CID 79685348) is 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)c1csc(I)c1.
What is the InChIKey of 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid?
The InChIKey is MRPJTOHNUUCHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3S/c1-7-4-8(13(17)18)2-3-10(7)15-12(16)9-5-11(14)19-6-9/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid?
4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid has a molecular weight of 387.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-iodothiophene-3-carbonyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 79685348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).