sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate

C24H16N3NaO2S — CID 163196377

IUPACsodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate
SMILESN#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C24H17N3O2S.Na/c25-13-16-9-10-21(20-8-4-3-6-18(16)20)27-22-14-26-12-11-23(22)30-15-17-5-1-2-7-19(17)24(28)29;/h1-12,14,27H,15H2,(H,28,29);/q;+1/p-1
InChIKeyVFQCYGPPRZHSKX-UHFFFAOYSA-M
MW433.47 g/mol
LogP1.51
Rot. Bonds6

About sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate

sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate (PubChem CID 163196377) has the molecular formula C24H16N3NaO2S and a molecular weight of 433.47 g/mol. Its IUPAC name is sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namesodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate
PubChem CID163196377
Molecular FormulaC24H16N3NaO2S
Molecular Weight433.47 g/mol
Exact Mass433.09
IUPAC Namesodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate
SMILESN#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C24H17N3O2S.Na/c25-13-16-9-10-21(20-8-4-3-6-18(16)20)27-22-14-26-12-11-23(22)30-15-17-5-1-2-7-19(17)24(28)29;/h1-12,14,27H,15H2,(H,28,29);/q;+1/p-1
InChIKeyVFQCYGPPRZHSKX-UHFFFAOYSA-M
XLogP1.51
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate?
The IUPAC name of sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate (CID 163196377) is sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate.
What is the SMILES notation for sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate?
The canonical SMILES for sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate is N#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+].
What is the InChIKey of sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate?
The InChIKey is VFQCYGPPRZHSKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17N3O2S.Na/c25-13-16-9-10-21(20-8-4-3-6-18(16)20)27-22-14-26-12-11-23(22)30-15-17-5-1-2-7-19(17)24(28)29;/h1-12,14,27H,15H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate?
sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate has a molecular weight of 433.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 163196377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).