2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid

C15H13IN2O3S — CID 23499535

IUPAC2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc(NC(=O)c2ccc(SCC(=O)O)nc2)cc1I
InChIInChI=1S/C15H13IN2O3S/c1-9-2-4-11(6-12(9)16)18-15(21)10-3-5-13(17-7-10)22-8-14(19)20/h2-7H,8H2,1H3,(H,18,21)(H,19,20)
InChIKeyTXKHOMIVYVFUPQ-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.42
Rot. Bonds5

About 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid

2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 23499535) has the molecular formula C15H13IN2O3S and a molecular weight of 428.25 g/mol. Its IUPAC name is 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid
PubChem CID23499535
Molecular FormulaC15H13IN2O3S
Molecular Weight428.25 g/mol
Exact Mass427.97
IUPAC Name2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc(NC(=O)c2ccc(SCC(=O)O)nc2)cc1I
InChIInChI=1S/C15H13IN2O3S/c1-9-2-4-11(6-12(9)16)18-15(21)10-3-5-13(17-7-10)22-8-14(19)20/h2-7H,8H2,1H3,(H,18,21)(H,19,20)
InChIKeyTXKHOMIVYVFUPQ-UHFFFAOYSA-N
XLogP3.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.42
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

N-(3-iodo-4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 26285543
3,5-dichloro-N-(3-iodo-4-methylphenyl)benzamide
CID 7925565
3-amino-N-(3-iodo-4-methylphenyl)-4-methylbenzamide
CID 43707949
N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24590803
2,6-dichloro-N-(3-iodo-4-methylphenyl)pyridine-4-carboxamide
CID 26781715
N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 59318126
5-chloro-N-(3-iodo-4-methylphenyl)pyridine-2-carboxamide
CID 113238388
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
2-chloro-N-(3-iodo-4-methylphenyl)pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid
CID 158279059
N-(4-fluorophenyl)-6-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 15980915
6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304933
3-bromo-5-chloro-N-(3-iodo-4-methylphenyl)benzamide
CID 107951955

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid (CID 23499535) is 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid is Cc1ccc(NC(=O)c2ccc(SCC(=O)O)nc2)cc1I.
What is the InChIKey of 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is TXKHOMIVYVFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3S/c1-9-2-4-11(6-12(9)16)18-15(21)10-3-5-13(17-7-10)22-8-14(19)20/h2-7H,8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid?
2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 428.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 23499535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).