3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid

C20H15FN2O3S — CID 46897450

IUPAC3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C20H15FN2O3S/c21-16-5-7-17(8-6-16)23-19(24)15-4-9-18(22-11-15)27-12-13-2-1-3-14(10-13)20(25)26/h1-11H,12H2,(H,23,24)(H,25,26)
InChIKeyDGMNFRFRKNNMQE-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.46
Rot. Bonds6

About 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid

3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 46897450) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID46897450
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C20H15FN2O3S/c21-16-5-7-17(8-6-16)23-19(24)15-4-9-18(22-11-15)27-12-13-2-1-3-14(10-13)20(25)26/h1-11H,12H2,(H,23,24)(H,25,26)
InChIKeyDGMNFRFRKNNMQE-UHFFFAOYSA-N
XLogP4.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 46897450) is 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1.
What is the InChIKey of 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is DGMNFRFRKNNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c21-16-5-7-17(8-6-16)23-19(24)15-4-9-18(22-11-15)27-12-13-2-1-3-14(10-13)20(25)26/h1-11H,12H2,(H,23,24)(H,25,26).
What are the key properties of 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid?
3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 46897450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).