5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid

C14H13IN2O3S — CID 63111429

IUPAC5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(I)cc2C(=O)O)s1
InChIInChI=1S/C14H13IN2O3S/c1-8-2-4-10(21-8)7-16-14(20)17-12-5-3-9(15)6-11(12)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyCFDZNDURYCTIIW-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.68
Rot. Bonds4

About 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid

5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63111429) has the molecular formula C14H13IN2O3S and a molecular weight of 416.24 g/mol. Its IUPAC name is 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID63111429
Molecular FormulaC14H13IN2O3S
Molecular Weight416.24 g/mol
Exact Mass415.97
IUPAC Name5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(I)cc2C(=O)O)s1
InChIInChI=1S/C14H13IN2O3S/c1-8-2-4-10(21-8)7-16-14(20)17-12-5-3-9(15)6-11(12)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyCFDZNDURYCTIIW-UHFFFAOYSA-N
XLogP3.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63111988
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 118764759

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid (CID 63111429) is 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(CNC(=O)Nc2ccc(I)cc2C(=O)O)s1.
What is the InChIKey of 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is CFDZNDURYCTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3S/c1-8-2-4-10(21-8)7-16-14(20)17-12-5-3-9(15)6-11(12)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid?
5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 416.24 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63111429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).