3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

C19H17N3O3S — CID 78451229

IUPAC3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1ccccc1
InChIInChI=1S/C19H17N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9,15-16,19,21H,11H2,(H,22,23)(H,24,25)
InChIKeyQTLGTXRFWNLKHO-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.50
Rot. Bonds5

About 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 78451229) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID78451229
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1ccccc1
InChIInChI=1S/C19H17N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9,15-16,19,21H,11H2,(H,22,23)(H,24,25)
InChIKeyQTLGTXRFWNLKHO-UHFFFAOYSA-N
XLogP2.50
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 78451229) is 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(=O)NC(SCc2cccc(C(=O)O)c2)NC1c1ccccc1.
What is the InChIKey of 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is QTLGTXRFWNLKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-10-15-16(13-6-2-1-3-7-13)21-19(22-17(15)23)26-11-12-5-4-8-14(9-12)18(24)25/h1-9,15-16,19,21H,11H2,(H,22,23)(H,24,25).
What are the key properties of 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 78451229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).